data.txt

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H2 - Double hydrogen stretch, data close to equilibrium

geo_range = [-0.4000000059604645, -0.3392857015132904, -0.2785714268684387, -0.21785713732242584, -0.15714286267757416, -0.09642857313156128, -0.0357142873108387, 0.02500000037252903, 0.08571428805589676, 0.14642857015132904, 0.20714285969734192, 0.2678571343421936, 0.3285714387893677, 0.38928571343421936, 0.44999998807907104, 0.5107142925262451, 0.5714285969734192, 0.6321428418159485, 0.6928571462631226, 0.7535714507102966, 0.8142856955528259, 0.875, 0.9357143044471741, 0.9964285492897034, 1.0571428537368774, 1.1178570985794067, 1.1785714626312256, 1.2392857074737549, 1.2999999523162842, 1.360714316368103, 1.4214285612106323, 1.4821428060531616, 1.5428571701049805, 1.6035714149475098, 1.664285659790039, 1.725000023841858, 1.7857142686843872, 1.8464285135269165, 1.9071428775787354, 1.9678571224212646, 2.028571367263794, 2.0892856121063232, 2.1500000953674316, 2.210714340209961, 2.2714285850524902, 2.3321428298950195, 2.392857074737549, 2.453571319580078, 2.5142858028411865, 2.575000047683716, 2.635714292526245, 2.6964285373687744, 2.7571427822113037, 2.817857027053833, 2.8785715103149414, 2.9392857551574707, 3.0]
 
model_e = [-0.5484890791780748, -0.7988462855119676, -0.9473864270895955, -1.037006934977674, -1.0901849286090346, -1.1197886305500409, -1.1337622786739714, -1.1372931362011947, -1.133870444714695, -1.1258622347251968, -1.114880997497781, -1.1020381922561358, -1.0881236205334275, -1.0737228908618304, -1.0592857057753937, -1.0451611516594401, -1.0316159558059639, -1.0188435779773104, -1.0069724587251014, -0.9960746536657255, -0.986175403103381, -0.9772631262998082, -0.9692984753935123, -0.9622237462612951, -0.9559695384613813, -0.9504605323466155, -0.9456200643010504, -0.9413736081352118, -0.9376502775992949, -0.9343849913360955, -0.9315186998480769, -0.9289986350170383, -0.9267785865086018, -0.9248182945769725, -0.9230831214446706, -0.9215434618257328, -0.9201738908174125, -0.918953278025348, -0.9178632655551349, -0.9168886580727296, -0.9160161161318268, -0.9152345220976639, -0.9145341280965631, -0.913906370628452, -0.9133439964484635, -0.9128402144390705, -0.9123889990734487, -0.9119852832116937, -0.9116240147265979, -0.9113009231528575, -0.9110117784460965, -0.9107530179169966, -0.9105214245340004, -0.9103139270972918, -0.9101277958372451, -0.9099605318674928, -0.9098099310604881]
 
real_e = [-0.548492968082428, -0.7988492846488953, -0.9473877549171448, -1.037007212638855, -1.0901849269866943, -1.1197887659072876, -1.1337625980377197, -1.1372933387756348, -1.1338703632354736, -1.1258624792099, -1.1148818731307983, -1.1020393371582031, -1.088124394416809, -1.0737229585647583, -1.0592883825302124, -1.0451780557632446, -1.0316720008850098, -1.018981695175171, -1.007256031036377, -0.9965873956680298, -0.9870185256004333, -0.9785496592521667, -0.9711465239524841, -0.964748740196228, -0.959277331829071, -0.9546425342559814, -0.9507496356964111, -0.9475042223930359, -0.9448162913322449, -0.9426025152206421, -0.9407879710197449, -0.9393066763877869, -0.938101589679718, -0.9371240139007568, -0.9363330602645874, -0.9356945157051086, -0.9351801872253418, -0.9347666501998901, -0.9344349503517151, -0.9341694712638855, -0.9339573979377747, -0.9337884187698364, -0.9336541295051575, -0.9335476160049438, -0.9334635138511658, -0.933397114276886, -0.9333449602127075, -0.9333041310310364, -0.9332721829414368, -0.9332472681999207, -0.9332279562950134, -0.93321293592453, -0.9332013726234436, -0.9331924319267273, -0.9331855773925781, -0.9331802725791931, -0.9331762790679932]
 
real_e_ex = [-0.33094522356987, -0.4411333203315735, -0.5292399525642395, -0.6001698970794678, -0.6577135324478149, -0.7047795057296753, -0.7435693740844727, -0.7757343649864197, -0.802516758441925, -0.8248662352561951, -0.8435273766517639, -0.8591004014015198, -0.8720800280570984, -0.8828805088996887, -0.8918514847755432, -0.8992887735366821, -0.9054428339004517, -0.9105250239372253, -0.9147137999534607, -0.9181591272354126, -0.9209871292114258, -0.9233035445213318, -0.9251968264579773, -0.9267409443855286, -0.9279975891113281, -0.9290180802345276, -0.9298450350761414, -0.9305136203765869, -0.9310529232025146, -0.9314870238304138, -0.9318355917930603, -0.9321146607398987, -0.9323376417160034, -0.9325151443481445, -0.9326561689376831, -0.9327677488327026, -0.9328558444976807, -0.9329251050949097, -0.9329793453216553, -0.9330217838287354, -0.9330547451972961, -0.9330803751945496, -0.9331001043319702, -0.9331153631210327, -0.9331270456314087, -0.933135986328125, -0.9331428408622742, -0.9331480264663696, -0.9331519603729248, -0.9331549406051636, -0.9331571459770203, -0.933158814907074]
 
hfe = [-0.5406844696856381, -0.7899764812374122, -0.9372266090486423, -1.0253222578841736, -1.0767255922404138, -1.1042870051271771, -1.1159313411076281, -1.1168234858375168, -1.1104261061343261, -1.0990745174067449, -1.0843408620765258, -1.0672912923171858, -1.0486692500012937, -1.0290181273534271, -1.0087557175584503, -0.988215275299402, -0.9676667415016859, -0.947328153618105, -0.9273731128244205, -0.9079372202845499, -0.8891238779532245, -0.8710096084799891, -0.8536488476235566, -0.8370777727659373, -0.8213173912828968, -0.8063761705802015, -0.7922519736170113, -0.7789340120084445, -0.7664042637258384, -0.7546390424105524, -0.7436104352899473, -0.7332874245620004, -0.7236370815766922, -0.7146255692490653, -0.7062187971249947, -0.6983830666012036, -0.6910855207731917, -0.6842943102841215, -0.6779787811545258, -0.6721095564097869, -0.666658453377442, -0.6615984950078482, -0.656903829817329, -0.6525497583664674, -0.6485125885041242, -0.644769690565451, -0.6412994720304993, -0.6380813818698763, -0.6350959098909775, -0.6323246451595176, -0.6297502159830791, -0.6273563423939867, -0.6251278210645936, -0.6230505134882539, -0.621111317571369, -0.6192981676708942, -0.6175999512137097]
 
grnd_overlap = [0.9999986886982448, 0.9999989271166818, 0.9999995231628986, 0.999999880790714, 1.0, 1.0, 0.999999880790714, 0.999999880790714, 1.0, 0.999999880790714, 0.9999991655351472, 0.9999989271166818, 0.9999992847443906, 1.0, 0.9999971389790971, 0.9999802113558331, 0.9999301445763109, 0.9998178565003855, 0.999605813732817, 0.9992528165867363, 0.9987196254953687, 0.997975659697218, 0.9970041335391358, 0.9958053799439313, 0.994396571204792, 0.9928085624791585, 0.9910814234741707, 0.9892597461669403, 0.9873873867224034, 0.9855046115737878, 0.9836458604064688, 0.981838238074161, 0.9801030873322958, 0.9784543703405149, 0.9769021233041464, 0.9754516533181601, 0.974104971656061, 0.9728622181342104, 0.9717214327772048, 0.9706797361449304, 0.969732861143612, 0.9688763281752131, 0.9681055609434139, 0.9674150639401802, 0.9667994769446899, 0.9662536898844252, 0.9657716690645088, 0.9653489160841424, 0.9649796540226276, 0.9646592859557046, 0.9643822854037012, 0.9641446539121858, 0.9639419294041005, 0.9637703559164947, 0.9636257123716518, 0.963505301390061, 0.9634057252029038]
 
hf_overlap = [0.9975317468900045, 0.996925693924485, 0.9961446799321152, 0.9951387263163589, 0.9938466134269817, 0.9921945654956268, 0.9900959414792396, 0.9874532488750134, 0.9841605850419377, 0.9801091062280456, 0.9751954744230176, 0.9693306026567008, 0.9624495410436253, 0.9545222411714036, 0.9455598081086123, 0.935618549540326, 0.9247990649869884, 0.9132403251952645, 0.9011103833472589, 0.8885944543318693, 0.8758832104244938, 0.8631603141620339, 0.8505942665423483, 0.838331112845836, 0.8264918471540206, 0.8151704687694661, 0.804434952699129, 0.7943302003425288, 0.7848801000500885, 0.7760920751033531, 0.7679593149329236, 0.7604650469593253, 0.753583617820496, 0.7472854089958822, 0.7415364577934866, 0.7363014392965717, 0.7315440194990721, 0.727228313987073, 0.7233190018986448, 0.7197825544981384, 0.7165873422616329, 0.7137034477652016, 0.711102188265059, 0.7087581602619686, 0.7066474644870055, 0.7047473570421516, 0.7030384079486716, 0.7015014585376775, 0.7001200909005689, 0.6988788013600811, 0.6977640761082426, 0.6967629771810699, 0.6958643229616293, 0.6950571828397756, 0.6943333524525919, 0.6936837664615183, 0.6931009769860772]
 
samples = [4, 8, 13]

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H2 - Double hydrogen stretch, data farther from equilibrium

geo_range = [-0.4000000059604645, -0.3392857015132904, -0.2785714268684387, -0.21785713732242584, -0.15714286267757416, -0.09642857313156128, -0.0357142873108387, 0.02500000037252903, 0.08571428805589676, 0.14642857015132904, 0.20714285969734192, 0.2678571343421936, 0.3285714387893677, 0.38928571343421936, 0.44999998807907104, 0.5107142925262451, 0.5714285969734192, 0.6321428418159485, 0.6928571462631226, 0.7535714507102966, 0.8142856955528259, 0.875, 0.9357143044471741, 0.9964285492897034, 1.0571428537368774, 1.1178570985794067, 1.1785714626312256, 1.2392857074737549, 1.2999999523162842, 1.360714316368103, 1.4214285612106323, 1.4821428060531616, 1.5428571701049805, 1.6035714149475098, 1.664285659790039, 1.725000023841858, 1.7857142686843872, 1.8464285135269165, 1.9071428775787354, 1.9678571224212646, 2.028571367263794, 2.0892856121063232, 2.1500000953674316, 2.210714340209961, 2.2714285850524902, 2.3321428298950195, 2.392857074737549, 2.453571319580078, 2.5142858028411865, 2.575000047683716, 2.635714292526245, 2.6964285373687744, 2.7571427822113037, 2.817857027053833, 2.8785715103149414, 2.9392857551574707, 3.0]
 
model_e = [-0.5484903036591312, -0.7988469231911736, -0.9473865621848183, -1.0370068606782006, -1.0901848946244455, -1.1197885624635482, -1.1337623473272518, -1.1372932113357654, -1.133870342904328, -1.125862108899518, -1.1148801803181692, -1.1020354757982813, -1.088118302963298, -1.0737163380745034, -1.0592832910604058, -1.0451761408450657, -1.0316720408730997, -1.0189778857482794, -1.0072363712259083, -0.9965337189836471, -0.9869071081765506, -0.978353030492386, -0.9708367240356571, -0.9642996022907345, -0.9586672912318224, -0.9538560105212425, -0.9497780224853217, -0.9463458304000227, -0.9434753724020168, -0.9410883207835219, -0.9391133151060727, -0.9374866264193634, -0.9361524171827738, -0.9350625677722703, -0.9341754493342584, -0.9334564992909723, -0.9328760010367909, -0.9324097394631208, -0.932037458838568, -0.9317421648122951, -0.9315101568850803, -0.9313299386240144, -0.9311920432797771, -0.9310887178025455, -0.9310136509463538, -0.9309612692642786, -0.9309272665584776, -0.9309082219424066, -0.9309008260498588, -0.9309026935272788, -0.9309118002721775, -0.9309263612652376, -0.9309450587594248, -0.9309667312861198, -0.9309902925880228, -0.9310151770962384, -0.9310407380160002]
 
real_e = [-0.548492968082428, -0.7988492846488953, -0.9473877549171448, -1.037007212638855, -1.0901849269866943, -1.1197887659072876, -1.1337625980377197, -1.1372933387756348, -1.1338703632354736, -1.1258624792099, -1.1148818731307983, -1.1020393371582031, -1.088124394416809, -1.0737229585647583, -1.0592883825302124, -1.0451780557632446, -1.0316720008850098, -1.018981695175171, -1.007256031036377, -0.9965873956680298, -0.9870185256004333, -0.9785496592521667, -0.9711465239524841, -0.964748740196228, -0.959277331829071, -0.9546425342559814, -0.9507496356964111, -0.9475042223930359, -0.9448162913322449, -0.9426025152206421, -0.9407879710197449, -0.9393066763877869, -0.938101589679718, -0.9371240139007568, -0.9363330602645874, -0.9356945157051086, -0.9351801872253418, -0.9347666501998901, -0.9344349503517151, -0.9341694712638855, -0.9339573979377747, -0.9337884187698364, -0.9336541295051575, -0.9335476160049438, -0.9334635138511658, -0.933397114276886, -0.9333449602127075, -0.9333041310310364, -0.9332721829414368, -0.9332472681999207, -0.9332279562950134, -0.93321293592453, -0.9332013726234436, -0.9331924319267273, -0.9331855773925781, -0.9331802725791931, -0.9331762790679932]
 
real_e_ex = [-0.33094522356987, -0.4411333203315735, -0.5292399525642395, -0.6001698970794678, -0.6577135324478149, -0.7047795057296753, -0.7435693740844727, -0.7757343649864197, -0.802516758441925, -0.8248662352561951, -0.8435273766517639, -0.8591004014015198, -0.8720800280570984, -0.8828805088996887, -0.8918514847755432, -0.8992887735366821, -0.9054428339004517, -0.9105250239372253, -0.9147137999534607, -0.9181591272354126, -0.9209871292114258, -0.9233035445213318, -0.9251968264579773, -0.9267409443855286, -0.9279975891113281, -0.9290180802345276, -0.9298450350761414, -0.9305136203765869, -0.9310529232025146, -0.9314870238304138, -0.9318355917930603, -0.9321146607398987, -0.9323376417160034, -0.9325151443481445, -0.9326561689376831, -0.9327677488327026, -0.9328558444976807, -0.9329251050949097, -0.9329793453216553, -0.9330217838287354, -0.9330547451972961, -0.9330803751945496, -0.9331001043319702, -0.9331153631210327, -0.9331270456314087, -0.933135986328125, -0.9331428408622742, -0.9331480264663696, -0.9331519603729248, -0.9331549406051636, -0.9331571459770203, -0.933158814907074]
 
hfe = [-0.5406844696856381, -0.7899764812374122, -0.9372266090486423, -1.0253222578841736, -1.0767255922404138, -1.1042870051271771, -1.1159313411076281, -1.1168234858375168, -1.1104261061343261, -1.0990745174067449, -1.0843408620765258, -1.0672912923171858, -1.0486692500012937, -1.0290181273534271, -1.0087557175584503, -0.988215275299402, -0.9676667415016859, -0.947328153618105, -0.9273731128244205, -0.9079372202845499, -0.8891238779532245, -0.8710096084799891, -0.8536488476235566, -0.8370777727659373, -0.8213173912828968, -0.8063761705802015, -0.7922519736170113, -0.7789340120084445, -0.7664042637258384, -0.7546390424105524, -0.7436104352899473, -0.7332874245620004, -0.7236370815766922, -0.7146255692490653, -0.7062187971249947, -0.6983830666012036, -0.6910855207731917, -0.6842943102841215, -0.6779787811545258, -0.6721095564097869, -0.666658453377442, -0.6615984950078482, -0.656903829817329, -0.6525497583664674, -0.6485125885041242, -0.644769690565451, -0.6412994720304993, -0.6380813818698763, -0.6350959098909775, -0.6323246451595176, -0.6297502159830791, -0.6273563423939867, -0.6251278210645936, -0.6230505134882539, -0.621111317571369, -0.6192981676708942, -0.6175999512137097]
 
grnd_overlap = [0.9999991655351472, 0.9999991655351472, 0.9999995231628986, 0.9999997615814351, 1.0, 0.999999880790714, 0.999999880790714, 0.999999880790714, 1.0, 0.9999996423721633, 0.999998569489037, 0.9999965429335909, 0.999994277962287, 0.9999933242909265, 0.9999945163801982, 0.9999977350247811, 0.999999880790714, 0.9999948740071183, 0.9999727012590007, 0.9999218002349153, 0.9998307299725298, 0.999690556626831, 0.9994977151421978, 0.9992538890697347, 0.998966603365492, 0.9986474322330565, 0.998310803061031, 0.9979706579836147, 0.9976398581870995, 0.9973289944725572, 0.9970453185479187, 0.9967932224925704, 0.996574955435392, 0.9963907442615891, 0.9962387947596518, 0.9961175528426338, 0.9960240386025276, 0.9959551549663139, 0.9959086390395555, 0.9958816341277874, 0.9958715222506385, 0.9958760428481952, 0.9958929356982935, 0.9959206545585211, 0.995957415358717, 0.9960011960964863, 0.9960510454449754, 0.9961056551128991, 0.9961638356871028, 0.9962243976396081, 0.9962866272607904, 0.9963496917659462, 0.9964127582670166, 0.9964754697668923, 0.9965368742101077, 0.9965970904819557, 0.9966555234256056]
 
hf_overlap = [0.9975499634713039, 0.9969371204441622, 0.996150034006579, 0.9951399155085348, 0.993846494585032, 0.992196227900255, 0.9901016351270755, 0.9874613041091749, 0.9841608215647888, 0.9800765336010819, 0.9750799930103291, 0.9690456564865748, 0.9618602048375493, 0.9534330027112823, 0.9437057820964725, 0.9326626606310953, 0.9203350199445737, 0.9068045896128751, 0.8922001081082875, 0.8766912485955345, 0.8604779680401329, 0.8437777105715583, 0.8268135356545123, 0.8098019148828826, 0.7929431336282597, 0.7764137807767071, 0.7603631734519354, 0.7449106272367914, 0.7301473233697067, 0.7161368390875431, 0.7029186683080049, 0.6905120146512331, 0.6789185391414811, 0.6681270370600068, 0.6581147176917881, 0.6488523846616232, 0.6403047542883087, 0.6324331780023194, 0.6251974702962606, 0.6185561495186818, 0.6124689881199288, 0.6068955807646184, 0.6017976512525571, 0.597138632342368, 0.592883723704464, 0.5890002319183942, 0.5854574575187179, 0.582226958316344, 0.5792828185847476, 0.576599842821679, 0.5741562090245225, 0.5719306866542553, 0.5699047551155587, 0.5680601231102287, 0.5663813917866634, 0.5648537710190773, 0.5634637725434608]
 
samples = [4, 8, 16]

------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

H2 - Double hydrogen stretch, really good performance

geo_range = [-0.4000000059604645, -0.3392857015132904, -0.2785714268684387, -0.21785713732242584, -0.15714286267757416, -0.09642857313156128, -0.0357142873108387, 0.02500000037252903, 0.08571428805589676, 0.14642857015132904, 0.20714285969734192, 0.2678571343421936, 0.3285714387893677, 0.38928571343421936, 0.44999998807907104, 0.5107142925262451, 0.5714285969734192, 0.6321428418159485, 0.6928571462631226, 0.7535714507102966, 0.8142856955528259, 0.875, 0.9357143044471741, 0.9964285492897034, 1.0571428537368774, 1.1178570985794067, 1.1785714626312256, 1.2392857074737549, 1.2999999523162842, 1.360714316368103, 1.4214285612106323, 1.4821428060531616, 1.5428571701049805, 1.6035714149475098, 1.664285659790039, 1.725000023841858, 1.7857142686843872, 1.8464285135269165, 1.9071428775787354, 1.9678571224212646, 2.028571367263794, 2.0892856121063232, 2.1500000953674316, 2.210714340209961, 2.2714285850524902, 2.3321428298950195, 2.392857074737549, 2.453571319580078, 2.5142858028411865, 2.575000047683716, 2.635714292526245, 2.6964285373687744, 2.7571427822113037, 2.817857027053833, 2.8785715103149414, 2.9392857551574707, 3.0]
 
model_e = [-0.5484915473373566, -0.7988476848864138, -0.9473868732133685, -1.0370069122277041, -1.0901849277569877, -1.119788572119185, -1.1337623915655544, -1.1372931391506007, -1.133870342904328, -1.125862070732302, -1.1148799605982407, -1.1020348172788714, -1.088116681716081, -1.073712679645977, -1.0592773697438722, -1.0451688070018719, -1.0316663182569783, -1.0189798919429252, -1.0072559353420916, -0.996584762170317, -0.9870069654587638, -0.9785220513490155, -0.9710964545324089, -0.96467139892345, -0.9591709571275289, -0.9545080812195186, -0.9505910431621916, -0.9473277079857196, -0.9446291509587985, -0.9424126426769789, -0.9406027179264798, -0.9391325179121385, -0.9379436150881351, -0.9369856254024312, -0.9362161541638371, -0.9355997410325081, -0.9351068139358021, -0.9347130590873467, -0.9343985867643311, -0.9341473639671226, -0.9339461085387863, -0.9337844203173398, -0.9336536931493906, -0.9335470894564981, -0.9334590773665985, -0.9333854868987451, -0.9333227163048048, -0.9332681257507498, -0.9332196676741467, -0.9331756583511714, -0.9331350673425263, -0.933096822022942, -0.9330603889646818, -0.9330252243697721, -0.9329911321903495, -0.9329579362434158, -0.9329253491656837]
 
real_e = [-0.548492968082428, -0.7988492846488953, -0.9473877549171448, -1.037007212638855, -1.0901849269866943, -1.1197887659072876, -1.1337625980377197, -1.1372933387756348, -1.1338703632354736, -1.1258624792099, -1.1148818731307983, -1.1020393371582031, -1.088124394416809, -1.0737229585647583, -1.0592883825302124, -1.0451780557632446, -1.0316720008850098, -1.018981695175171, -1.007256031036377, -0.9965873956680298, -0.9870185256004333, -0.9785496592521667, -0.9711465239524841, -0.964748740196228, -0.959277331829071, -0.9546425342559814, -0.9507496356964111, -0.9475042223930359, -0.9448162913322449, -0.9426025152206421, -0.9407879710197449, -0.9393066763877869, -0.938101589679718, -0.9371240139007568, -0.9363330602645874, -0.9356945157051086, -0.9351801872253418, -0.9347666501998901, -0.9344349503517151, -0.9341694712638855, -0.9339573979377747, -0.9337884187698364, -0.9336541295051575, -0.9335476160049438, -0.9334635138511658, -0.933397114276886, -0.9333449602127075, -0.9333041310310364, -0.9332721829414368, -0.9332472681999207, -0.9332279562950134, -0.93321293592453, -0.9332013726234436, -0.9331924319267273, -0.9331855773925781, -0.9331802725791931, -0.9331762790679932]
 
real_e_ex = [-0.33094522356987, -0.4411333203315735, -0.5292399525642395, -0.6001698970794678, -0.6577135324478149, -0.7047795057296753, -0.7435693740844727, -0.7757343649864197, -0.802516758441925, -0.8248662352561951, -0.8435273766517639, -0.8591004014015198, -0.8720800280570984, -0.8828805088996887, -0.8918514847755432, -0.8992887735366821, -0.9054428339004517, -0.9105250239372253, -0.9147137999534607, -0.9181591272354126, -0.9209871292114258, -0.9233035445213318, -0.9251968264579773, -0.9267409443855286, -0.9279975891113281, -0.9290180802345276, -0.9298450350761414, -0.9305136203765869, -0.9310529232025146, -0.9314870238304138, -0.9318355917930603, -0.9321146607398987, -0.9323376417160034, -0.9325151443481445, -0.9326561689376831, -0.9327677488327026, -0.9328558444976807, -0.9329251050949097, -0.9329793453216553, -0.9330217838287354, -0.9330547451972961, -0.9330803751945496, -0.9331001043319702, -0.9331153631210327, -0.9331270456314087, -0.933135986328125, -0.9331428408622742, -0.9331480264663696, -0.9331519603729248, -0.9331549406051636, -0.9331571459770203, -0.933158814907074]
 
hfe = [-0.5406844696856381, -0.7899764812374122, -0.9372266090486423, -1.0253222578841736, -1.0767255922404138, -1.1042870051271771, -1.1159313411076281, -1.1168234858375168, -1.1104261061343261, -1.0990745174067449, -1.0843408620765258, -1.0672912923171858, -1.0486692500012937, -1.0290181273534271, -1.0087557175584503, -0.988215275299402, -0.9676667415016859, -0.947328153618105, -0.9273731128244205, -0.9079372202845499, -0.8891238779532245, -0.8710096084799891, -0.8536488476235566, -0.8370777727659373, -0.8213173912828968, -0.8063761705802015, -0.7922519736170113, -0.7789340120084445, -0.7664042637258384, -0.7546390424105524, -0.7436104352899473, -0.7332874245620004, -0.7236370815766922, -0.7146255692490653, -0.7062187971249947, -0.6983830666012036, -0.6910855207731917, -0.6842943102841215, -0.6779787811545258, -0.6721095564097869, -0.666658453377442, -0.6615984950078482, -0.656903829817329, -0.6525497583664674, -0.6485125885041242, -0.644769690565451, -0.6412994720304993, -0.6380813818698763, -0.6350959098909775, -0.6323246451595176, -0.6297502159830791, -0.6273563423939867, -0.6251278210645936, -0.6230505134882539, -0.621111317571369, -0.6192981676708942, -0.6175999512137097]
 
grnd_overlap = [0.9999996423721633, 0.9999995231628986, 0.9999996423721633, 0.9999997615814351, 1.0, 0.999999880790714, 0.999999880790714, 0.999999880790714, 1.0, 0.9999996423721633, 0.9999984502798362, 0.9999959468882622, 0.999992728246557, 0.9999896288186996, 0.9999880791065721, 0.9999891519840709, 0.9999928474554167, 0.9999976158156301, 1.0, 0.9999960660973137, 0.9999824763112066, 0.9999564890826242, 0.999918820121426, 0.999871496514416, 0.9998197636762143, 0.9997687473492647, 0.9997242879201771, 0.9996906758176785, 0.9996705326653341, 0.9996650499489448, 0.9996731548393569, 0.9996931788271155, 0.999722261642674, 0.9997577813928729, 0.9997961625033582, 0.9998354979462079, 0.9998734037414039, 0.9999079725458273, 0.9999377737189121, 0.9999625686333644, 0.9999810458127776, 0.9999933242909265, 0.9999994039536411, 0.999999046325911, 0.999992728246557, 0.9999808073964722, 0.9999635222900594, 0.9999414690953223, 0.9999151247868667, 0.9998846087366928, 0.9998509939391766, 0.999814638145299, 0.9997758990923558, 0.9997353728863914, 0.9996931788271155, 0.9996503897159279, 0.9996071247769578]
 
hf_overlap = [0.9975734190529693, 0.9969544984016956, 0.9961610991393997, 0.9951449101234324, 0.993846494585032, 0.9921930218354333, 0.9900977207424297, 0.9874588164598244, 0.9841608215647888, 0.980075825506507, 0.9750678684472547, 0.9689990691903319, 0.9617373322726941, 0.9531661148328254, 0.9431953813981551, 0.9317712249665568, 0.9188849051903425, 0.9045780423720231, 0.8889439686626623, 0.872125566866444, 0.8543072687704267, 0.8357052031988452, 0.8165545349047534, 0.7970961562979575, 0.7775655563656336, 0.7581808753852535, 0.7391370142937639, 0.7206002782855911, 0.7027061005993005, 0.6855582531637907, 0.6692321769335194, 0.6537769105329438, 0.6392183403160203, 0.6255634338002416, 0.6128033982477632, 0.6009177737493623, 0.5898775698198087, 0.5796457084398412, 0.5701818788448101, 0.5614441526212808, 0.5533869455214244, 0.5459674931685754, 0.5391413696088421, 0.5328667856623639, 0.5271036244426028, 0.5218126023866176, 0.5169581454688377, 0.5125057322426443, 0.5084233983581932, 0.5046817737160758, 0.5012531185130342, 0.4981117357563427, 0.49523404920273606, 0.4925981037154692, 0.49018416704372214, 0.4879736649813857, 0.4859495506754321]
 
samples = [4, 8, 18]

------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

H3+ - Full PES with datapoints showing decent performance

geo_range = [[-0.8, 0.2617993877991494], [-0.8, 0.34361169648638357], [-0.8, 0.4254240051736178], [-0.8, 0.507236313860852], [-0.8, 0.5890486225480862], [-0.8, 0.6708609312353204], [-0.8, 0.7526732399225545], [-0.8, 0.8344855486097886], [-0.8, 0.9162978572970228], [-0.8, 0.9981101659842571], [-0.8, 1.0799224746714913], [-0.8, 1.1617347833587255], [-0.8, 1.2435470920459597], [-0.8, 1.3253594007331937], [-0.8, 1.407171709420428], [-0.8, 1.4889840181076621], [-0.8, 1.5707963267948963], [-0.8, 1.6526086354821306], [-0.8, 1.7344209441693648], [-0.8, 1.816233252856599], [-0.8, 1.8980455615438332], [-0.8, 1.9798578702310672], [-0.8, 2.0616701789183014], [-0.8, 2.1434824876055356], [-0.8, 2.22529479629277], [-0.8, 2.307107104980004], [-0.8, 2.3889194136672383], [-0.8, 2.4707317223544725], [-0.8, 2.5525440310417067], [-0.8, 2.634356339728941], [-0.8, 2.716168648416175], [-0.8, 2.7979809571034093], [-0.8, 2.8797932657906435], [-0.696875, 0.2617993877991494], [-0.696875, 0.34361169648638357], [-0.696875, 0.4254240051736178], [-0.696875, 0.507236313860852], [-0.696875, 0.5890486225480862], [-0.696875, 0.6708609312353204], [-0.696875, 0.7526732399225545], [-0.696875, 0.8344855486097886], [-0.696875, 0.9162978572970228], [-0.696875, 0.9981101659842571], [-0.696875, 1.0799224746714913], [-0.696875, 1.1617347833587255], [-0.696875, 1.2435470920459597], [-0.696875, 1.3253594007331937], [-0.696875, 1.407171709420428], [-0.696875, 1.4889840181076621], [-0.696875, 1.5707963267948963], [-0.696875, 1.6526086354821306], [-0.696875, 1.7344209441693648], [-0.696875, 1.816233252856599], [-0.696875, 1.8980455615438332], [-0.696875, 1.9798578702310672], [-0.696875, 2.0616701789183014], [-0.696875, 2.1434824876055356], [-0.696875, 2.22529479629277], [-0.696875, 2.307107104980004], [-0.696875, 2.3889194136672383], [-0.696875, 2.4707317223544725], [-0.696875, 2.5525440310417067], [-0.696875, 2.634356339728941], [-0.696875, 2.716168648416175], [-0.696875, 2.7979809571034093], [-0.696875, 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samples = [[6, 5], [14, 8], [22, 10], [6, 27], [14, 24], [22, 22]]
=======
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Data point geometry indices = [[6, 5], [14, 8], [22, 10], [6, 27], [14, 24], [22, 22]]
>>>>>>> 40bc4899bee60930c3f2942f01ea8dfa14599b2b

------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

H3+ - Full PES with datapoints showing much better performance

<<<<<<< HEAD
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samples = [[6, 10], [6, 5], [14, 8], [22, 2], [22, 10], [6, 22], [6, 27], [14, 24], [22, 30], [22, 22]]
=======
Geometries = [[-0.8, 0.2617993877991494], [-0.8, 0.34361169648638357], [-0.8, 0.4254240051736178], [-0.8, 0.507236313860852], [-0.8, 0.5890486225480862], [-0.8, 0.6708609312353204], [-0.8, 0.7526732399225545], [-0.8, 0.8344855486097886], [-0.8, 0.9162978572970228], [-0.8, 0.9981101659842571], [-0.8, 1.0799224746714913], [-0.8, 1.1617347833587255], [-0.8, 1.2435470920459597], [-0.8, 1.3253594007331937], [-0.8, 1.407171709420428], [-0.8, 1.4889840181076621], [-0.8, 1.5707963267948963], [-0.8, 1.6526086354821306], [-0.8, 1.7344209441693648], [-0.8, 1.816233252856599], [-0.8, 1.8980455615438332], [-0.8, 1.9798578702310672], [-0.8, 2.0616701789183014], [-0.8, 2.1434824876055356], [-0.8, 2.22529479629277], [-0.8, 2.307107104980004], [-0.8, 2.3889194136672383], [-0.8, 2.4707317223544725], [-0.8, 2.5525440310417067], [-0.8, 2.634356339728941], [-0.8, 2.716168648416175], [-0.8, 2.7979809571034093], [-0.8, 2.8797932657906435], [-0.696875, 0.2617993877991494], [-0.696875, 0.34361169648638357], 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[-0.28437500000000004, 2.1434824876055356], [-0.28437500000000004, 2.22529479629277], [-0.28437500000000004, 2.307107104980004], [-0.28437500000000004, 2.3889194136672383], [-0.28437500000000004, 2.4707317223544725], [-0.28437500000000004, 2.5525440310417067], [-0.28437500000000004, 2.634356339728941], [-0.28437500000000004, 2.716168648416175], [-0.28437500000000004, 2.7979809571034093], [-0.28437500000000004, 2.8797932657906435], [-0.18125000000000013, 0.2617993877991494], [-0.18125000000000013, 0.34361169648638357], [-0.18125000000000013, 0.4254240051736178], [-0.18125000000000013, 0.507236313860852], [-0.18125000000000013, 0.5890486225480862], [-0.18125000000000013, 0.6708609312353204], [-0.18125000000000013, 0.7526732399225545], [-0.18125000000000013, 0.8344855486097886], [-0.18125000000000013, 0.9162978572970228], [-0.18125000000000013, 0.9981101659842571], [-0.18125000000000013, 1.0799224746714913], [-0.18125000000000013, 1.1617347833587255], [-0.18125000000000013, 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------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

H4 - Showing ineffective RHF method for state initialization

geo_range = [-0.6000000238418579, -0.4464285671710968, -0.2928571403026581, -0.13928571343421936, 0.014285714365541935, 0.16785714030265808, 0.3214285671710968, 0.4749999940395355, 0.6285714507102966, 0.7821428775787354, 0.9357143044471741, 1.0892857313156128, 1.2428570985794067, 1.3964285850524902, 1.5499999523162842, 1.7035714387893677, 1.8571428060531616, 2.010714292526245, 2.164285659790039, 2.317857027053833, 2.471428632736206, 2.625, 2.778571367263794, 2.932142972946167, 3.085714340209961, 3.239285707473755, 3.392857074737549, 3.546428680419922, 3.700000047683716, 3.8535714149475098, 4.007143020629883, 4.160714149475098, 4.314285755157471, 4.467857360839844, 4.621428489685059, 4.775000095367432, 4.9285712242126465, 5.0821428298950195, 5.235714435577393, 5.389285564422607, 5.5428571701049805, 5.6964287757873535, 5.849999904632568, 6.003571510314941, 6.157142639160156, 6.310714244842529, 6.464285850524902, 6.617856979370117, 6.77142858505249, 6.925000190734863, 7.078571319580078, 7.232142925262451, 7.385714054107666, 7.539285659790039, 7.692857265472412, 7.846428394317627, 8.0]
 
model_e = [-1.8057675296988722, -2.0610079871050764, -2.1933032522117117, -2.2548193912323, -2.2740919017029655, -2.268018230357157, -2.2469181334115, -2.217143998295483, -2.1827042407169306, -2.146276349540508, -2.1097767089726025, -2.0746231825552726, -2.041844898215113, -2.0121225226891197, -1.9858350683932886, -1.9630971906676182, -1.9438107500560529, -1.9277245462952832, -1.9144959305038063, -1.9037463771183647, -1.8951065057339802, -1.888249516913033, -1.8829078847207534, -1.8788497609574144, -1.8758568405934632, -1.8736674709313053, -1.871942575416775, -1.8702568031029645, -1.868164065081725, -1.8653361821468595, -1.8617548297166797, -1.8578421517752188, -1.8544037552433963, -1.8523233206895289, -1.8521658485454773, -1.853903399292605, -1.8569477122770217, -1.8604259810737491, -1.8634925745068278, -1.865539969223236, -1.8662483339499167, -1.865542348047568, -1.8635057156147963, -1.8603099290044653, -1.856160949691124, -1.8512705933058018, -1.8458404513758553, -1.8400512852225281, -1.8340593385521582, -1.8279959344076835, -1.8219703876930406, -1.8160664571460052, -1.8103525414011064, -1.8048703369991594, -1.7996546061004757, -1.7947250990347021, -1.790094289831584]
 
real_e = [-1.8073304891586304, -2.061978816986084, -2.1938624382019043, -2.255100727081299, -2.2741992473602295, -2.2680373191833496, -2.246920585632324, -2.217188835144043, -2.182830810546875, -2.1465020179748535, -2.110092878341675, -2.0749995708465576, -2.042234182357788, -2.0124757289886475, -1.9861098527908325, -1.963269829750061, -1.9438871145248413, -1.9277427196502686, -1.91451895236969, -1.903846025466919, -1.895340919494629, -1.888635516166687, -1.8833961486816406, -1.8793317079544067, -1.8761972188949585, -1.8737914562225342, -1.8719524145126343, -1.870551586151123, -1.8694881200790405, -1.8686834573745728, -1.8680768013000488, -1.8676209449768066, -1.8672798871994019, -1.8670257329940796, -1.8668371438980103, -1.866697907447815, -1.8665956258773804, -1.866520643234253, -1.8664661645889282, -1.8664265871047974, -1.8663979768753052, -1.8663774728775024, -1.8663628101348877, -1.8663523197174072, -1.8663448095321655, -1.8663395643234253, -1.8663358688354492, -1.866333246231079, -1.8663314580917358, -1.8663301467895508, -1.866329312324524, -1.8663287162780762, -1.866328239440918, -1.8663280010223389, -1.8663277626037598, -1.8663276433944702, -1.8663275241851807]
 
real_e_ex = [-1.7327381372451782, -1.7934526205062866, -1.833984136581421, -1.8603541851043701, -1.8766931295394897, -1.8859304189682007, -1.890223503112793, -1.8911978006362915, -1.8900794982910156, -1.8877748250961304, -1.884928584098816, -1.8819736242294312, -1.8791776895523071, -1.8766849040985107, -1.8745535612106323, -1.872786521911621, -1.8713548183441162, -1.870214581489563, -1.8693180084228516, -1.8686192035675049, -1.868078351020813, -1.8676613569259644, -1.8673410415649414, -1.8670955896377563, -1.8669079542160034, -1.8667646646499634, -1.8666555881500244, -1.8665728569030762, -1.866510272026062, -1.8664630651474, -1.8664276599884033, -1.8664010763168335, -1.8663814067840576, -1.8663667440414429, -1.8663560152053833, -1.866348147392273, -1.866342306137085, -1.8663381338119507, -1.8663350343704224, -1.8663328886032104, -1.8663312196731567, -1.8663301467895508, -1.866329312324524, -1.8663287162780762, -1.8663283586502075, -1.8663280010223389, -1.8663278818130493, -1.8663276433944702, -1.8663276433944702, -1.8663275241851807, -1.8663275241851807, -1.8663274049758911]
 
hfe = [-1.7879539456278164, -2.0388794168340003, -2.1662425317932046, -2.2220919269094566, -2.234852648047947, -2.221304336772851, -2.1916221487963137, -2.1519816847344315, -2.106188570371603, -2.05671984913622, -2.005320559590284, -1.9532980657375933, -1.9016526955341064, -1.8511409784538144, -1.8023191684979167, -1.7555809720301545, -1.7111915699914244, -1.6693151192671207, -1.6300365502680556, -1.5933777120497732, -1.5593103611552261, -1.5277672199013672, -1.4986513814017528, -1.471845321662527, -1.447218845789212, -1.4246354222198638, -1.4039574782868616, -1.3850499529379627, -1.367782666941546, -1.3520312992010037, -1.3376778635691802, -1.3246106873810937, -1.3127239128732482, -1.3019174541635024, -1.2920966418236466, -1.283172040304704, -1.2750596497645088, -1.2676807421089258, -1.2609621210792135, -1.2548360923034556, -1.2492404178346919, -1.2441183627318806, -1.2394184894406162, -1.235094408570613, -1.2311046068561273, -1.2274120230996464, -1.2239837922566412, -1.2207908447872242, -1.217807519268103, -1.2150112692758155, -1.2123822952589085, -1.2099032090070756, -1.2075588012693634, -1.2053357183195057, -1.2032222791578784, -1.2012082431699258, -1.199284608232031]
 
grnd_overlap = [0.9994856780643637, 0.9996395435964587, 0.9997660058545286, 0.9998676820658972, 0.9999433763890444, 0.9999889135667992, 0.9999979734431044, 0.9999670985067155, 0.9998996282969443, 0.9998071286702412, 0.9997108191729609, 0.9996352528401644, 0.9996034300184, 0.9996261946071172, 0.9997015222145365, 0.9998099894193189, 0.999916078420938, 0.9999794961073007, 0.999965548812046, 0.9998605299945353, 0.9996826900466118, 0.9994874657446076, 0.9993594718798846, 0.999377228453401, 0.999568389744443, 0.9998488483329879, 0.9999827147277109, 0.9995878167592451, 0.9982324311647659, 0.9956198125373703, 0.9918186603315782, 0.9874110778912524, 0.983406576451685, 0.9809019917122583, 0.9806458063672494, 0.9827333327712182, 0.9865960281445609, 0.9912385574017577, 0.9955580795220307, 0.9986128852253842, 0.9997630259732091, 0.99869984952376, 0.995397154474631, 0.990034024116099, 0.9829136770627542, 0.9743977210346202, 0.9648574020371967, 0.9546408083238589, 0.9440550831749448, 0.9333590709947117, 0.9227627016935571, 0.9124277957427331, 0.9024790264394511, 0.8929933313316383, 0.8840291128313424, 0.8756173680021675, 0.8677712365615662]
 
hf_overlap = [0.9950600033747925, 0.9925853876410571, 0.9891116610361337, 0.9843442535932354, 0.9779284084995119, 0.9694512597032521, 0.9584533167128484, 0.9444520630769695, 0.926984349048837, 0.9056620446568218, 0.8802437278760387, 0.8507027846792568, 0.8172828951067004, 0.7805107081232023, 0.7411719778373573, 0.7002297162679874, 0.6587183118609943, 0.6176314973718036, 0.5778324860816753, 0.5399988128956466, 0.5046058119575179, 0.4719395674106295, 0.44212491091640516, 0.4151521172094732, 0.3909095149555384, 0.36920481791504756, 0.34979164047541644, 0.3323986387741229, 0.3167646945839806, 0.3026781141607593, 0.29001468079064807, 0.2787598275808847, 0.2690051133940621, 0.26090751035604853, 0.2546231935606933, 0.2502286956951707, 0.24766029563012637, 0.24669056987391969, 0.24694798810913543, 0.2479739278811941, 0.2492959099362544, 0.25049729018465783, 0.25126449813802765, 0.2514069149414446, 0.25085026672869404, 0.24961438755076415, 0.24778275771906522, 0.24547293699509343, 0.2428137712332159, 0.23992894945709864, 0.2369276288951392, 0.23389941972631334, 0.23091425911344743, 0.22802408756332682, 0.2252648087569611, 0.22265947357900107, 0.22022120521785737]
 
samples = [4, 8, 18, 26, 40]

------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

H4 - Good performance

geo_range = [-0.6000000238418579, -0.4464285671710968, -0.2928571403026581, -0.13928571343421936, 0.014285714365541935, 0.16785714030265808, 0.3214285671710968, 0.4749999940395355, 0.6285714507102966, 0.7821428775787354, 0.9357143044471741, 1.0892857313156128, 1.2428570985794067, 1.3964285850524902, 1.5499999523162842, 1.7035714387893677, 1.8571428060531616, 2.010714292526245, 2.164285659790039, 2.317857027053833, 2.471428632736206, 2.625, 2.778571367263794, 2.932142972946167, 3.085714340209961, 3.239285707473755, 3.392857074737549, 3.546428680419922, 3.700000047683716, 3.8535714149475098, 4.007143020629883, 4.160714149475098, 4.314285755157471, 4.467857360839844, 4.621428489685059, 4.775000095367432, 4.9285712242126465, 5.0821428298950195, 5.235714435577393, 5.389285564422607, 5.5428571701049805, 5.6964287757873535, 5.849999904632568, 6.003571510314941, 6.157142639160156, 6.310714244842529, 6.464285850524902, 6.617856979370117, 6.77142858505249, 6.925000190734863, 7.078571319580078, 7.232142925262451, 7.385714054107666, 7.539285659790039, 7.692857265472412, 7.846428394317627, 8.0]
 
model_e = [-1.7981607748255022, -2.057153183375123, -2.1919478865809023, -2.25471268085707, -2.27418793975716, -2.26769104399699, -2.2461363001371883, -2.216562621351152, -2.1828032335784986, -2.142839938848275, -2.105029261453815, -2.0706588763308975, -2.034526142102171, -2.000607042433089, -1.9732068933291105, -1.9512794316141695, -1.9334984452351582, -1.9191954888048914, -1.9078240730731608, -1.8987813000936993, -1.891490564512856, -1.885471689363688, -1.8803615781896241, -1.8759066770972401, -1.871939474793162, -1.8683529721243999, -1.8650772979647692, -1.8620716619030155, -1.8593105983079452, -1.8567778174047405, -1.8544597145616755, -1.8523464625640584, -1.8504294380768571, -1.8486972992534207, -1.8471405013213178, -1.8457460997199309, -1.8445030932144748, -1.8433989208581074, -1.8424215420071461, -1.8415571832485536, -1.8407967789220372, -1.8401261894118348, -1.8395367186310603, -1.8390188000159882, -1.8385642681416585, -1.8381632022129102, -1.8378099036488913, -1.837498057493699, -1.8372219525387958, -1.8369769708901345, -1.836759374512745, -1.8365641506859252, -1.8363890172301311, -1.8362303207411628, -1.836087626211747, -1.8359569529737907, -1.8358374922682152]
 
real_e = [-1.8073304891586304, -2.061978816986084, -2.1938624382019043, -2.255100727081299, -2.2741992473602295, -2.2680373191833496, -2.246920585632324, -2.217188835144043, -2.182830810546875, -2.1465020179748535, -2.110092878341675, -2.0749995708465576, -2.042234182357788, -2.0124757289886475, -1.9861098527908325, -1.963269829750061, -1.9438871145248413, -1.9277427196502686, -1.91451895236969, -1.903846025466919, -1.895340919494629, -1.888635516166687, -1.8833961486816406, -1.8793317079544067, -1.8761972188949585, -1.8737914562225342, -1.8719524145126343, -1.870551586151123, -1.8694881200790405, -1.8686834573745728, -1.8680768013000488, -1.8676209449768066, -1.8672798871994019, -1.8670257329940796, -1.8668371438980103, -1.866697907447815, -1.8665956258773804, -1.866520643234253, -1.8664661645889282, -1.8664265871047974, -1.8663979768753052, -1.8663774728775024, -1.8663628101348877, -1.8663523197174072, -1.8663448095321655, -1.8663395643234253, -1.8663358688354492, -1.866333246231079, -1.8663314580917358, -1.8663301467895508, -1.866329312324524, -1.8663287162780762, -1.866328239440918, -1.8663280010223389, -1.8663277626037598, -1.8663276433944702, -1.8663275241851807]
 
real_e_ex = [-1.7327381372451782, -1.7934526205062866, -1.833984136581421, -1.8603541851043701, -1.8766931295394897, -1.8859304189682007, -1.890223503112793, -1.8911978006362915, -1.8900794982910156, -1.8877748250961304, -1.884928584098816, -1.8819736242294312, -1.8791776895523071, -1.8766849040985107, -1.8745535612106323, -1.872786521911621, -1.8713548183441162, -1.870214581489563, -1.8693180084228516, -1.8686192035675049, -1.868078351020813, -1.8676613569259644, -1.8673410415649414, -1.8670955896377563, -1.8669079542160034, -1.8667646646499634, -1.8666555881500244, -1.8665728569030762, -1.866510272026062, -1.8664630651474, -1.8664276599884033, -1.8664010763168335, -1.8663814067840576, -1.8663667440414429, -1.8663560152053833, -1.866348147392273, -1.866342306137085, -1.8663381338119507, -1.8663350343704224, -1.8663328886032104, -1.8663312196731567, -1.8663301467895508, -1.866329312324524, -1.8663287162780762, -1.8663283586502075, -1.8663280010223389, -1.8663278818130493, -1.8663276433944702, -1.8663276433944702, -1.8663275241851807, -1.8663275241851807, -1.8663274049758911]
 
hfe = [-1.78795394562774, -2.0388794168334807, -2.166242531790787, -2.222091926899301, -2.234852647963387, -2.221304336771238, -2.1916221487637992, -2.151981684611871, -2.1061885702891683, -2.056719849134978, -2.00871889164016, -1.9722453348318387, -1.9450938323553395, -1.9249053700797352, -1.9099070524701256, -1.898768879888112, -1.8904972964349336, -1.884352786331878, -1.8797862152329987, -1.8763901672864307, -1.8738624193743258, -1.871978782118338, -1.8705729800312938, -1.8695217918597713, -1.8687340052185264, -1.868142170547856, -1.8676964507656926, -1.8673600159002408, -1.8671056132249042, -1.8669130186287521, -1.8667671628963338, -1.8666567596308856, -1.8665733051337532, -1.8665103578421687, -1.8664630136464964, -1.866427525417138, -1.8664010252899417, -1.866381317181689, -1.8663667222115783, -1.8663559601626019, -1.8663480584025363, -1.8663422814104997, -1.8663380755837533, -1.8663350263146705, -1.8663328247140614, -1.8663312417212845, -1.866330108309461, -1.8663293002927992, -1.8663287268167914, -1.8663283216964288, -1.8663280369052797, -1.8663278377315948, -1.8663276991931177, -1.8663276033820175, -1.8663275375208979, -1.8663274925350786, -1.86632746201211]
 
grnd_overlap = [0.996693487905759, 0.9980049557000257, 0.9990914740344046, 0.9997903218520641, 0.9999915361583511, 0.9997090312929835, 0.9991732161219637, 0.999146762777233, 0.9999707939373117, 0.991245441196952, 0.9893294650219708, 0.9904591815516284, 0.9896758428915433, 0.9866548776267656, 0.9851577812725942, 0.9850214798300136, 0.9858705594461412, 0.987573606971992, 0.9898032151468783, 0.9920474482015038, 0.993826291556875, 0.9948261123418121, 0.9949243265803034, 0.9941512286906153, 0.9926319446635858, 0.9905346375513915, 0.9880316507997691, 0.9852829692029594, 0.9824232643677675, 0.9795602825480643, 0.9767746413482179, 0.9741242672867543, 0.9716490469378449, 0.969370859961046, 0.9673008648451855, 0.9654399249098446, 0.9637825270658595, 0.962319263494976, 0.9610364891449343, 0.9599186614565305, 0.9589512519126089, 0.9581167643000867, 0.957401145116151, 0.9567900356108936, 0.9562705127798523, 0.9558292157763049, 0.9554563024849472, 0.9551419464998077, 0.9548776152530856, 0.9546561829929487, 0.954471229279136, 0.9543165714172233, 0.9541882428557216, 0.9540806491518339, 0.9539926224517927, 0.9539195028311411, 0.9538594257495703]
 
hf_overlap = [0.9805055679180441, 0.9802539193497637, 0.9797804543641178, 0.9788558046409577, 0.9769933215999096, 0.9732049958475706, 0.9657102827279687, 0.9520611335701155, 0.9288486532868809, 0.8846388424721887, 0.7988307427836503, 0.6833920447352426, 0.5797488156545683, 0.5024283911270153, 0.4448738870101785, 0.40066389291135707, 0.36663073448054107, 0.3407894042911721, 0.32142137998562603, 0.3070121867990707, 0.2963209763166219, 0.288387053134219, 0.28248969635491505, 0.27809652269354856, 0.27481722140579734, 0.2723650499164343, 0.27052763022269133, 0.2691494410172801, 0.2681147138448523, 0.2673371563531788, 0.2667522972347456, 0.2663121968774682, 0.2659810228606716, 0.26573159462442675, 0.26554389379171894, 0.26540237866621297, 0.2652958986688283, 0.2652156536448871, 0.26515537041910875, 0.2651095180120855, 0.26507551490539427, 0.26504955371274264, 0.2650299762547128, 0.26501524760931616, 0.2650043854955584, 0.26499591688333624, 0.26498959619573625, 0.26498487107075164, 0.2649811891843825, 0.2649784891506357, 0.26497664822642264, 0.26497511412779673, 0.2649739482158111, 0.26497296639718115, 0.2649724754885483, 0.2649719845803702, 0.26497149367264683]
 
samples = [4, 8, 12, 14, 20]

------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

H4 - Better performance

geo_range = [-0.6000000238418579, -0.4464285671710968, -0.2928571403026581, -0.13928571343421936, 0.014285714365541935, 0.16785714030265808, 0.3214285671710968, 0.4749999940395355, 0.6285714507102966, 0.7821428775787354, 0.9357143044471741, 1.0892857313156128, 1.2428570985794067, 1.3964285850524902, 1.5499999523162842, 1.7035714387893677, 1.8571428060531616, 2.010714292526245, 2.164285659790039, 2.317857027053833, 2.471428632736206, 2.625, 2.778571367263794, 2.932142972946167, 3.085714340209961, 3.239285707473755, 3.392857074737549, 3.546428680419922, 3.700000047683716, 3.8535714149475098, 4.007143020629883, 4.160714149475098, 4.314285755157471, 4.467857360839844, 4.621428489685059, 4.775000095367432, 4.9285712242126465, 5.0821428298950195, 5.235714435577393, 5.389285564422607, 5.5428571701049805, 5.6964287757873535, 5.849999904632568, 6.003571510314941, 6.157142639160156, 6.310714244842529, 6.464285850524902, 6.617856979370117, 6.77142858505249, 6.925000190734863, 7.078571319580078, 7.232142925262451, 7.385714054107666, 7.539285659790039, 7.692857265472412, 7.846428394317627, 8.0]
 
model_e = [-1.7948739939859828, -2.0549652751953875, -2.1908178933314524, -2.2544139281110267, -2.274188145667329, -2.2672699112401458, -2.245087979610931, -2.215840161252344, -2.1828034671816976, -2.141644460347161, -2.1040771667598515, -2.0695159919477866, -2.033842450053018, -1.9982518360115504, -1.96955360473707, -1.9484499376395812, -1.9323584963276779, -1.9192167526203658, -1.908158547256623, -1.898941005803427, -1.8914518519065673, -1.8855252788298058, -1.8809305326002665, -1.877414627707676, -1.8747414934721898, -1.8727076773882416, -1.8711509803043076, -1.8699452211962007, -1.868999305788495, -1.8682427106997217, -1.8676273125015188, -1.8671178006483808, -1.8666896351988604, -1.8663257514720109, -1.8660117467409154, -1.8657398518795896, -1.8655033620102088, -1.8652961915310562, -1.8651153889166436, -1.8649577678956146, -1.8648191883692686, -1.8646988633440873, -1.8645936122377755, -1.8645021068550802, -1.8644221547385431, -1.8643528060365349, -1.864292939495354, -1.8642415361379336, -1.8641955598503013, -1.8641562954149835, -1.864122221265223, -1.8640923078067786, -1.8640666398917918, -1.8640433914176286, -1.8640233347816055, -1.8640058070930756, -1.8639907677536907]
 
real_e = [-1.8073304891586304, -2.061978816986084, -2.1938624382019043, -2.255100727081299, -2.2741992473602295, -2.2680373191833496, -2.246920585632324, -2.217188835144043, -2.182830810546875, -2.1465020179748535, -2.110092878341675, -2.0749995708465576, -2.042234182357788, -2.0124757289886475, -1.9861098527908325, -1.963269829750061, -1.9438871145248413, -1.9277427196502686, -1.91451895236969, -1.903846025466919, -1.895340919494629, -1.888635516166687, -1.8833961486816406, -1.8793317079544067, -1.8761972188949585, -1.8737914562225342, -1.8719524145126343, -1.870551586151123, -1.8694881200790405, -1.8686834573745728, -1.8680768013000488, -1.8676209449768066, -1.8672798871994019, -1.8670257329940796, -1.8668371438980103, -1.866697907447815, -1.8665956258773804, -1.866520643234253, -1.8664661645889282, -1.8664265871047974, -1.8663979768753052, -1.8663774728775024, -1.8663628101348877, -1.8663523197174072, -1.8663448095321655, -1.8663395643234253, -1.8663358688354492, -1.866333246231079, -1.8663314580917358, -1.8663301467895508, -1.866329312324524, -1.8663287162780762, -1.866328239440918, -1.8663280010223389, -1.8663277626037598, -1.8663276433944702, -1.8663275241851807]
 
real_e_ex = [-1.7327381372451782, -1.7934526205062866, -1.833984136581421, -1.8603541851043701, -1.8766931295394897, -1.8859304189682007, -1.890223503112793, -1.8911978006362915, -1.8900794982910156, -1.8877748250961304, -1.884928584098816, -1.8819736242294312, -1.8791776895523071, -1.8766849040985107, -1.8745535612106323, -1.872786521911621, -1.8713548183441162, -1.870214581489563, -1.8693180084228516, -1.8686192035675049, -1.868078351020813, -1.8676613569259644, -1.8673410415649414, -1.8670955896377563, -1.8669079542160034, -1.8667646646499634, -1.8666555881500244, -1.8665728569030762, -1.866510272026062, -1.8664630651474, -1.8664276599884033, -1.8664010763168335, -1.8663814067840576, -1.8663667440414429, -1.8663560152053833, -1.866348147392273, -1.866342306137085, -1.8663381338119507, -1.8663350343704224, -1.8663328886032104, -1.8663312196731567, -1.8663301467895508, -1.866329312324524, -1.8663287162780762, -1.8663283586502075, -1.8663280010223389, -1.8663278818130493, -1.8663276433944702, -1.8663276433944702, -1.8663275241851807, -1.8663275241851807, -1.8663274049758911]
 
hfe = [-1.78795394562774, -2.0388794168334807, -2.166242531790787, -2.222091926899301, -2.234852647963387, -2.221304336771238, -2.1916221487637992, -2.151981684611871, -2.1061885702891683, -2.056719849134978, -2.00871889164016, -1.9722453348318387, -1.9450938323553395, -1.9249053700797352, -1.9099070524701256, -1.898768879888112, -1.8904972964349336, -1.884352786331878, -1.8797862152329987, -1.8763901672864307, -1.8738624193743258, -1.871978782118338, -1.8705729800312938, -1.8695217918597713, -1.8687340052185264, -1.868142170547856, -1.8676964507656926, -1.8673600159002408, -1.8671056132249042, -1.8669130186287521, -1.8667671628963338, -1.8666567596308856, -1.8665733051337532, -1.8665103578421687, -1.8664630136464964, -1.866427525417138, -1.8664010252899417, -1.866381317181689, -1.8663667222115783, -1.8663559601626019, -1.8663480584025363, -1.8663422814104997, -1.8663380755837533, -1.8663350263146705, -1.8663328247140614, -1.8663312417212845, -1.866330108309461, -1.8663293002927992, -1.8663287268167914, -1.8663283216964288, -1.8663280369052797, -1.8663278377315948, -1.8663276991931177, -1.8663276033820175, -1.8663275375208979, -1.8663274925350786, -1.86632746201211]
 
grnd_overlap = [0.9946958016593186, 0.9964670208539737, 0.9981699026029709, 0.9995048659158243, 0.9999912977407952, 0.9992071770103053, 0.9977490470174963, 0.9980658117793304, 0.9999476678065697, 0.9885882944309152, 0.989041712747408, 0.9895819199984004, 0.989664458061057, 0.9857912570851255, 0.9834290376402919, 0.9839597873966319, 0.9860220713317744, 0.9883082346195948, 0.9902930935655974, 0.9919420149140592, 0.9933604904557889, 0.9946261317487028, 0.9957612466409707, 0.9967544230030398, 0.9975873496558485, 0.9982470809966948, 0.9987340406341936, 0.9990583491842564, 0.9992392318519059, 0.9992985763729259, 0.999261038971099, 0.9991495034228137, 0.9989853096385701, 0.9987870558825449, 0.9985688088762714, 0.9983430817425223, 0.9981192856778307, 0.9979037314980275, 0.9977009412784845, 0.9975143639021553, 0.9973439948262843, 0.9971914964864936, 0.9970560315508834, 0.9969365253113125, 0.9968321417575545, 0.9967416883658622, 0.9966636161068188, 0.9965970904819557, 0.9965393732682095, 0.9964905827004635, 0.9964491711557208, 0.9964140672155395, 0.996384675578529, 0.9963593301019955, 0.9963383876040552, 0.9963207770375107, 0.9963063793250946]
 
hf_overlap = [0.9786613275082381, 0.9788443642747815, 0.9789440274421537, 0.9786340857414331, 0.9771803267660886, 0.9733671748492725, 0.9658533252875579, 0.9532361794686608, 0.9299488217175735, 0.8790781432981163, 0.7861543987634754, 0.6707355275560225, 0.5687746373382794, 0.4943916388094891, 0.44257001775349636, 0.4049000258837374, 0.37566886370388275, 0.35188365670273924, 0.3320958192847776, 0.31554470823965985, 0.30173240542025326, 0.2902583625774504, 0.28076875822836556, 0.272947805636111, 0.26651795441737036, 0.261240325064648, 0.2569126365133343, 0.2533656223961067, 0.25045946470203617, 0.2480781202336999, 0.24612692822723048, 0.24452793260265082, 0.24321743582720856, 0.2421431693292675, 0.2412623622146306, 0.2405400865453169, 0.2399478687542036, 0.23946198456611967, 0.23906357727697358, 0.23873676095135554, 0.23846837835563495, 0.23824849755629263, 0.23806797782786138, 0.23791988408271436, 0.23779831475525626, 0.23769854182383288, 0.23761674538522826, 0.2375496915244959, 0.23749449830703284, 0.23744938987688702, 0.2374122723087959, 0.2373817788253243, 0.237356891786078, 0.2373363907244972, 0.2373194330083983, 0.23730566982807488, 0.23729440406191316]
 
samples = [4, 8, 12, 16, 20, 24, 32]

------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

BeH2 - Single hydrogen stretch

geo_range = [-1.0, -0.875, -0.75, -0.625, -0.5, -0.375, -0.25, -0.125, 0.0, 0.125, 0.25, 0.375, 0.5, 0.625, 0.75, 0.875, 1.0, 1.125, 1.25, 1.375, 1.5, 1.625, 1.75, 1.875, 2.0, 2.125, 2.25, 2.375, 2.5, 2.625, 2.75, 2.875, 3.0, 3.125, 3.25, 3.375, 3.5, 3.625, 3.75, 3.875, 4.0, 4.125, 4.25, 4.375, 4.5, 4.625, 4.75, 4.875, 5.0, 5.125, 5.25, 5.375, 5.5, 5.625, 5.75, 5.875, 6.0]
 
model_e = [-15.326744427714932, -15.411288425578277, -15.473141070150243, -15.517320540884246, -15.547835203799158, -15.56818862100569, -15.581488267814496, -15.590015286014017, -15.594035487946805, -15.592964071599658, -15.588275262188112, -15.581980679283722, -15.575032503602435, -15.56762609061607, -15.559719938377802, -15.551299558159297, -15.542379953328068, -15.533100758349756, -15.523653601809967, -15.514216279447684, -15.504980368943478, -15.496072385889567, -15.487622257659094, -15.479694518142395, -15.472345578681681, -15.465600548833308, -15.45944759044259, -15.453889354803383, -15.448934439395238, -15.444533189012137, -15.44065232389337, -15.437252805665121, -15.434294400698931, -15.431734804135901, -15.42950897618406, -15.427576091469374, -15.42589906361674, -15.424435508116629, -15.423147090342518, -15.422022522285499, -15.421016913108579, -15.42013207879702, -15.419331311882106, -15.41861357913517, -15.417961965425025, -15.417376181412148, -15.416850005973794, -15.416348244250319, -15.415906520415106, -15.415498866079687, -15.415127785257969, -15.414781317953963, -15.414462660024002, -15.414184238192398, -15.413913465766193, -15.399363761357684, -15.413447257696577]
 
real_e = [-15.33247184753418, -15.41408634185791, -15.47407054901123, -15.517617225646973, -15.548558235168457, -15.56976318359375, -15.583415031433105, -15.591194152832031, -15.594409942626953, -15.594088554382324, -15.59104061126709, -15.585906982421875, -15.579203605651855, -15.571343421936035, -15.562665939331055, -15.553449630737305, -15.543926239013672, -15.534287452697754, -15.524697303771973, -15.51529312133789, -15.50618839263916, -15.497477531433105, -15.489235877990723, -15.481521606445312, -15.474374771118164, -15.467820167541504, -15.461865425109863, -15.456506729125977, -15.451726913452148, -15.447497367858887, -15.443785667419434, -15.440550804138184, -15.437749862670898, -15.435338973999023, -15.433276176452637, -15.4315185546875, -15.430027961730957, -15.4287691116333, -15.42771053314209, -15.426822662353516, -15.426079750061035, -15.425460815429688, -15.424946784973145, -15.424521446228027, -15.424169540405273, -15.42387866973877, -15.423640251159668, -15.423445701599121, -15.423285484313965, -15.423155784606934, -15.423048973083496, -15.42296314239502, -15.422894477844238, -15.42283821105957, -15.422792434692383, -15.42275619506836, -15.422727584838867]
 
real_e_ex = [-15.298917770385742, -15.312994003295898, -15.322162628173828, -15.327991485595703, -15.331619262695312, -15.333735466003418, -15.33471965789795, -15.334811210632324, -15.33420181274414, -15.3330659866333, -15.33155632019043, -15.329805374145508, -15.331164360046387, -15.343583106994629, -15.35452938079834, -15.36413288116455, -15.372523307800293, -15.379825592041016, -15.386159896850586, -15.39163589477539, -15.396357536315918, -15.40041446685791, -15.403891563415527, -15.406864166259766, -15.40939712524414, -15.411550521850586, -15.413375854492188, -15.414918899536133, -15.416221618652344, -15.417316436767578, -15.418235778808594, -15.419005393981934, -15.419647216796875, -15.420182228088379, -15.420625686645508, -15.42099380493164, -15.421297073364258, -15.421546936035156, -15.421751976013184, -15.421919822692871, -15.422056198120117, -15.422167778015137, -15.422258377075195, -15.422330856323242, -15.42238998413086, -15.42243766784668, -15.42247486114502, -15.422505378723145, -15.422529220581055, -15.422548294067383, -15.422563552856445, -15.422575950622559]
 
hfe = [-15.302833810635134, -15.384903845918135, -15.445044254151794, -15.488476406065486, -15.519059452618016, -15.539683958029197, -15.552545434716416, -15.559331865673224, -15.561352780993877, -15.559630348220526, -15.554966147265564, -15.547991802545727, -15.53920803091901, -15.529014768018754, -15.517734229588307, -15.505628432503967, -15.49291247578707, -15.47976463839889, -15.466334093455135, -15.452746809724026, -15.439110040109446, -15.425515687865387, -15.412042781344518, -15.398759257365084, -15.385723233990621, -15.37298393400233, -15.360582395588159, -15.348552076838008, -15.33691942840341, -15.32570447786, -15.314921443064595, -15.304579372068865, -15.29468279455331, -15.285232363774433, -15.276225467465917, -15.267656789353218, -15.259518808477715, -15.251802229563125, -15.244496343996019, -15.237589325333456, -15.231068468129124, -15.224920376719297, -15.219131120717492, -15.21368635778471, -15.208571442435854, -15.203771520627502, -15.199271615989533, -15.195056715582174, -15.191111850773321, -15.187422177389433, -15.183973051952384, -15.180750110587573, -15.177739326356264, -15.174927090440779, -15.172300244847822, -15.16244135601313, -15.167552703697453]
 
grnd_overlap = [0.9971197155897791, 0.9985695236201195, 0.9994919945417138, 0.9997986656448496, 0.9995503931077678, 0.9990428593348533, 0.9988045690939806, 0.9992326778461944, 0.9997298899921958, 0.9992288646163985, 0.9980907025694705, 0.9972233999365585, 0.9969621161842532, 0.9972055434650571, 0.9977096335662736, 0.998249463093348, 0.9986788824424053, 0.9989384847112639, 0.9990285611189087, 0.998981258583683, 0.9988429319031731, 0.9986555329972049, 0.9984506414106278, 0.9982414830807471, 0.9980288929971302, 0.9978089426648609, 0.9975774672523272, 0.9973391137464205, 0.9971015029373689, 0.9968686813308523, 0.9966423133842142, 0.9964187080399576, 0.9961885837674664, 0.9959413547314888, 0.9956642995577027, 0.9953488676036528, 0.994988418146395, 0.994580835726655, 0.994126149354102, 0.9936290257214218, 0.9930938922319719, 0.9925298056869138, 0.9919428460104065, 0.9913424103000388, 0.9907357489461823, 0.9901305780900316, 0.9895341301361817, 0.9889501909255074, 0.9883860974577239, 0.9878437286122477, 0.9873266201737785, 0.9868375945462162, 0.9863779332978453, 0.9859470241458581, 0.9855460317591138, 0.9580199172411454, 0.9848323062159494]
 
hf_overlap = [0.9708783519948874, 0.9741290912242881, 0.9768130500083352, 0.978718760527272, 0.9796766189137998, 0.9796087748588924, 0.9785673391189107, 0.9767509603114064, 0.9744639722738704, 0.9720215807512069, 0.9696321419669971, 0.9673040304376777, 0.964836324891408, 0.961902528128121, 0.9581826931102491, 0.953461404667312, 0.9476427431545495, 0.940707073899322, 0.9326395205030202, 0.9233803740909572, 0.9128229674502144, 0.9008398342612658, 0.8873409266407748, 0.8723229603977565, 0.8559114135539545, 0.8383653858346065, 0.8200533012906455, 0.8014065429970287, 0.7828615770253613, 0.764809006430486, 0.7475655285952065, 0.7313593813762509, 0.7163340744437505, 0.7025571124987131, 0.6900381957626109, 0.6787434165124893, 0.6686118916125139, 0.659564002128775, 0.6515121087414286, 0.6443661133400589, 0.6380370528030568, 0.6324412361965557, 0.6274992943467659, 0.6231388740178581, 0.6192946993519719, 0.6159073804155923, 0.6129239724944, 0.6102961500645598, 0.6079834617463007, 0.6059477666626414, 0.6041560025097539, 0.6025791533997769, 0.601190967906323, 0.5999706704307215, 0.5988960739537141, 0.597950750163875, 0.597118826991391]
 
samples = [3, 8, 18, 23, 28, 33]

------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

BeH2 - Again!

geo_range = [-1.0, -0.875, -0.75, -0.625, -0.5, -0.375, -0.25, -0.125, 0.0, 0.125, 0.25, 0.375, 0.5, 0.625, 0.75, 0.875, 1.0, 1.125, 1.25, 1.375, 1.5, 1.625, 1.75, 1.875, 2.0, 2.125, 2.25, 2.375, 2.5, 2.625, 2.75, 2.875, 3.0, 3.125, 3.25, 3.375, 3.5, 3.625, 3.75, 3.875, 4.0, 4.125, 4.25, 4.375, 4.5, 4.625, 4.75, 4.875, 5.0, 5.125, 5.25, 5.375, 5.5, 5.625, 5.75, 5.875, 6.0]
 
model_e = [-15.322353110061197, -15.409701778795185, -15.47287066501135, -15.51730261480012, -15.547617180287887, -15.567794777186107, -15.5811665708804, -15.589877752263828, -15.593997262070344, -15.593087209430365, -15.588714208043742, -15.582692169432306, -15.575832117005163, -15.568299740009145, -15.560179129374468, -15.551487585274518, -15.542398881989072, -15.5330372551052, -15.52356538070275, -15.514157180812663, -15.504948361683779, -15.496081158213167, -15.487644008406777, -15.479714552517644, -15.472350428098368, -15.46558927311513, -15.459430955588587, -15.453887166959921, -15.448912636207313, -15.444508042732897, -15.440622334465878, -15.437228575745275, -15.434260963828581, -15.431679505993369, -15.429446774193966, -15.42750432387608, -15.425823381903546, -15.424362412957295, -15.423102776393588, -15.422004388534187, -15.42103924860173, -15.420208578681265, -15.419472175673958, -15.41882465376775, -15.418259396373353, -15.417751803933577, -15.417304748618806, -15.416906692672592, -15.416550193538665, -15.416232923749, -15.415944612678071, -15.41569226248466, -15.415462610235359, -15.415250541351135, -15.415065843970627, -15.410766628856473, -15.414736871581862]
 
real_e = [-15.33247184753418, -15.41408634185791, -15.47407054901123, -15.517617225646973, -15.548558235168457, -15.56976318359375, -15.583415031433105, -15.591194152832031, -15.594409942626953, -15.594088554382324, -15.59104061126709, -15.585906982421875, -15.579203605651855, -15.571343421936035, -15.562665939331055, -15.553449630737305, -15.543926239013672, -15.534287452697754, -15.524697303771973, -15.51529312133789, -15.50618839263916, -15.497477531433105, -15.489235877990723, -15.481521606445312, -15.474374771118164, -15.467820167541504, -15.461865425109863, -15.456506729125977, -15.451726913452148, -15.447497367858887, -15.443785667419434, -15.440550804138184, -15.437749862670898, -15.435338973999023, -15.433276176452637, -15.4315185546875, -15.430027961730957, -15.4287691116333, -15.42771053314209, -15.426822662353516, -15.426079750061035, -15.425460815429688, -15.424946784973145, -15.424521446228027, -15.424169540405273, -15.42387866973877, -15.423640251159668, -15.423445701599121, -15.423285484313965, -15.423155784606934, -15.423048973083496, -15.42296314239502, -15.422894477844238, -15.42283821105957, -15.422792434692383, -15.42275619506836, -15.422727584838867]
 
real_e_ex = [-15.298917770385742, -15.312994003295898, -15.322162628173828, -15.327991485595703, -15.331619262695312, -15.333735466003418, -15.33471965789795, -15.334811210632324, -15.33420181274414, -15.3330659866333, -15.33155632019043, -15.329805374145508, -15.331164360046387, -15.343583106994629, -15.35452938079834, -15.36413288116455, -15.372523307800293, -15.379825592041016, -15.386159896850586, -15.39163589477539, -15.396357536315918, -15.40041446685791, -15.403891563415527, -15.406864166259766, -15.40939712524414, -15.411550521850586, -15.413375854492188, -15.414918899536133, -15.416221618652344, -15.417316436767578, -15.418235778808594, -15.419005393981934, -15.419647216796875, -15.420182228088379, -15.420625686645508, -15.42099380493164, -15.421297073364258, -15.421546936035156, -15.421751976013184, -15.421919822692871, -15.422056198120117, -15.422167778015137, -15.422258377075195, -15.422330856323242, -15.42238998413086, -15.42243766784668, -15.42247486114502, -15.422505378723145, -15.422529220581055, -15.422548294067383, -15.422563552856445, -15.422575950622559]
 
hfe = [-15.302833810635134, -15.384903845918135, -15.445044254151794, -15.488476406065486, -15.519059452618016, -15.539683958029197, -15.552545434716416, -15.559331865673224, -15.561352780993877, -15.559630348220526, -15.554966147265564, -15.547991802545727, -15.53920803091901, -15.529014768018754, -15.517734229588307, -15.505628432503967, -15.49291247578707, -15.47976463839889, -15.466334093455135, -15.452746809724026, -15.439110040109446, -15.425515687865387, -15.412042781344518, -15.398759257365084, -15.385723233990621, -15.37298393400233, -15.360582395588159, -15.348552076838008, -15.33691942840341, -15.32570447786, -15.314921443064595, -15.304579372068865, -15.29468279455331, -15.285232363774433, -15.276225467465917, -15.267656789353218, -15.259518808477715, -15.251802229563125, -15.244496343996019, -15.237589325333456, -15.231068468129124, -15.224920376719297, -15.219131120717492, -15.21368635778471, -15.208571442435854, -15.203771520627502, -15.199271615989533, -15.195056715582174, -15.191111850773321, -15.187422177389433, -15.183973051952384, -15.180750110587573, -15.177739326356264, -15.174927090440779, -15.172300244847822, -15.16244135601313, -15.167552703697453]
 
grnd_overlap = [0.9947923448858234, 0.9977252321502625, 0.9993457672497961, 0.9997912754266203, 0.9994202500674874, 0.9988003992678074, 0.9985960884479006, 0.9991385408630435, 0.999705217154375, 0.9993054880983756, 0.9983758373955567, 0.9977041562298297, 0.9975010291100261, 0.9976499790379059, 0.9979766124059921, 0.9983347440257297, 0.9986389741173163, 0.9988444807277119, 0.9989409867788623, 0.9989365783761492, 0.9988465061154592, 0.9986897233490346, 0.9984838753036094, 0.9982455326353943, 0.9979906649132317, 0.9977327338027777, 0.9974809080299032, 0.9972417327469572, 0.9970161556647703, 0.9968036961038393, 0.9965992325962816, 0.9963974079348645, 0.9961901305326961, 0.9959713346737296, 0.9957363849144372, 0.9954811240886698, 0.9952043707873806, 0.994905420557135, 0.9945871366863344, 0.9942521435309715, 0.993900806096363, 0.9935424013099379, 0.993174794595916, 0.9928072559009848, 0.9924442980270811, 0.9920827126121914, 0.9917330645953939, 0.991394635527346, 0.9910713359964554, 0.990762446683803, 0.9904635712087249, 0.9901960571738186, 0.9899489798596086, 0.9897014589995621, 0.989483851229128, 0.980591976281687, 0.989098975315418]
 
hf_overlap = [0.9677677870667054, 0.9729388822127163, 0.9765796642460032, 0.9786935228123781, 0.9794273183063105, 0.9790477061089042, 0.9778917461790257, 0.9762968347820653, 0.9745261069213349, 0.9727163060486568, 0.9708581488631332, 0.9688171899643407, 0.9663830615865123, 0.9633175033623189, 0.9594069303722144, 0.9544778677359069, 0.9484127526529598, 0.9411292540943492, 0.9325757427305383, 0.9227229660807588, 0.9115621336186486, 0.8991127183076095, 0.8854262302704683, 0.8705948280892386, 0.8547518074238383, 0.8380689585740129, 0.8207463922772149, 0.803004155676522, 0.7850655650329372, 0.7671504309732349, 0.7494596180904978, 0.732170290566728, 0.7154298399284507, 0.6993558446806816, 0.6840354148016878, 0.6695276008834163, 0.6558669298725341, 0.6430669819338988, 0.63112473487854, 0.6200224257192986, 0.6097332278631065, 0.6002232383226023, 0.5914522075666042, 0.5833784593592242, 0.5759584113914116, 0.5691478910861782, 0.5629036554405644, 0.5571844984655314, 0.5519496714700978, 0.5471614975797365, 0.5427845878593871, 0.5387846526560338, 0.5351305754385614, 0.5317937597951108, 0.5287469825589177, 0.5259661297969274, 0.5234276027042739]
 
samples = [3, 8, 18, 23, 28, 36]

------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

BeH2 - Again! (Bad)

geo_range = [-1.0, -0.875, -0.75, -0.625, -0.5, -0.375, -0.25, -0.125, 0.0, 0.125, 0.25, 0.375, 0.5, 0.625, 0.75, 0.875, 1.0, 1.125, 1.25, 1.375, 1.5, 1.625, 1.75, 1.875, 2.0, 2.125, 2.25, 2.375, 2.5, 2.625, 2.75, 2.875, 3.0, 3.125, 3.25, 3.375, 3.5, 3.625, 3.75, 3.875, 4.0, 4.125, 4.25, 4.375, 4.5, 4.625, 4.75, 4.875, 5.0, 5.125, 5.25, 5.375, 5.5, 5.625, 5.75, 5.875, 6.0]
 
model_e = [-15.329084485927254, -15.412305878257573, -15.473384254309474, -15.517330390359975, -15.547961631979614, -15.56854188944144, -15.581897817209555, -15.59024533158205, -15.594043977932003, -15.592775807406552, -15.587744022900663, -15.58097889000567, -15.573704756939469, -15.566365268618837, -15.558872284573695, -15.550966577814199, -15.542428364918104, -15.533281271690427, -15.523727944170853, -15.514093021094189, -15.504677511027923, -15.495715660938817, -15.487282844850334, -15.47946979739936, -15.47226595039936, -15.46565197154373, -15.459590628549945, -15.454041745966512, -15.448943387619234, -15.444242402791273, -15.43989429438968, -15.435859331396571, -15.43208012439973, -15.428550499887196, -15.425225420536535, -15.422086783625561, -15.419124307387241, -15.416325474985129, -15.413666706938912, -15.411158957551208, -15.40877657602731, -15.406538076234783, -15.404420145168729, -15.402426343177051, -15.400551222627747, -15.398794023918661, -15.397140612309798, -15.395603073418181, -15.394162541498611, -15.392817798550336, -15.391567179609183, -15.390413841125085, -15.389338248761689, -15.388357844371203, -15.38743065227904, -15.375191503425604, -15.385801610541696]
 
real_e = [-15.33247184753418, -15.41408634185791, -15.47407054901123, -15.517617225646973, -15.548558235168457, -15.56976318359375, -15.583415031433105, -15.591194152832031, -15.594409942626953, -15.594088554382324, -15.59104061126709, -15.585906982421875, -15.579203605651855, -15.571343421936035, -15.562665939331055, -15.553449630737305, -15.543926239013672, -15.534287452697754, -15.524697303771973, -15.51529312133789, -15.50618839263916, -15.497477531433105, -15.489235877990723, -15.481521606445312, -15.474374771118164, -15.467820167541504, -15.461865425109863, -15.456506729125977, -15.451726913452148, -15.447497367858887, -15.443785667419434, -15.440550804138184, -15.437749862670898, -15.435338973999023, -15.433276176452637, -15.4315185546875, -15.430027961730957, -15.4287691116333, -15.42771053314209, -15.426822662353516, -15.426079750061035, -15.425460815429688, -15.424946784973145, -15.424521446228027, -15.424169540405273, -15.42387866973877, -15.423640251159668, -15.423445701599121, -15.423285484313965, -15.423155784606934, -15.423048973083496, -15.42296314239502, -15.422894477844238, -15.42283821105957, -15.422792434692383, -15.42275619506836, -15.422727584838867]
 
real_e_ex = [-15.298917770385742, -15.312994003295898, -15.322162628173828, -15.327991485595703, -15.331619262695312, -15.333735466003418, -15.33471965789795, -15.334811210632324, -15.33420181274414, -15.3330659866333, -15.33155632019043, -15.329805374145508, -15.331164360046387, -15.343583106994629, -15.35452938079834, -15.36413288116455, -15.372523307800293, -15.379825592041016, -15.386159896850586, -15.39163589477539, -15.396357536315918, -15.40041446685791, -15.403891563415527, -15.406864166259766, -15.40939712524414, -15.411550521850586, -15.413375854492188, -15.414918899536133, -15.416221618652344, -15.417316436767578, -15.418235778808594, -15.419005393981934, -15.419647216796875, -15.420182228088379, -15.420625686645508, -15.42099380493164, -15.421297073364258, -15.421546936035156, -15.421751976013184, -15.421919822692871, -15.422056198120117, -15.422167778015137, -15.422258377075195, -15.422330856323242, -15.42238998413086, -15.42243766784668, -15.42247486114502, -15.422505378723145, -15.422529220581055, -15.422548294067383, -15.422563552856445, -15.422575950622559]
 
hfe = [-15.302833810635134, -15.384903845918135, -15.445044254151794, -15.488476406065486, -15.519059452618016, -15.539683958029197, -15.552545434716416, -15.559331865673224, -15.561352780993877, -15.559630348220526, -15.554966147265564, -15.547991802545727, -15.53920803091901, -15.529014768018754, -15.517734229588307, -15.505628432503967, -15.49291247578707, -15.47976463839889, -15.466334093455135, -15.452746809724026, -15.439110040109446, -15.425515687865387, -15.412042781344518, -15.398759257365084, -15.385723233990621, -15.37298393400233, -15.360582395588159, -15.348552076838008, -15.33691942840341, -15.32570447786, -15.314921443064595, -15.304579372068865, -15.29468279455331, -15.285232363774433, -15.276225467465917, -15.267656789353218, -15.259518808477715, -15.251802229563125, -15.244496343996019, -15.237589325333456, -15.231068468129124, -15.224920376719297, -15.219131120717492, -15.21368635778471, -15.208571442435854, -15.203771520627502, -15.199271615989533, -15.195056715582174, -15.191111850773321, -15.187422177389433, -15.183973051952384, -15.180750110587573, -15.177739326356264, -15.174927090440779, -15.172300244847822, -15.16244135601313, -15.167552703697453]
 
grnd_overlap = [0.9982949616849943, 0.9990803926385183, 0.9996139183830941, 0.9998017647767519, 0.9996273864775418, 0.9992510291163512, 0.9990502467865134, 0.9993736532916877, 0.9997396638575538, 0.9991212630376687, 0.9977415453036542, 0.9965191428878519, 0.9959844212979228, 0.9962188053978913, 0.9969961585056843, 0.9979430296962164, 0.9987102140145829, 0.9991088707583664, 0.9991378259155823, 0.9989193022971108, 0.9986034742475489, 0.9983071106989918, 0.9980873679001547, 0.9979581537544426, 0.9978871788522135, 0.997812634105518, 0.9976485502087975, 0.9973008988754408, 0.9966786114559092, 0.995708787571914, 0.9943441480957063, 0.992566266323113, 0.990382304809728, 0.9878252454281125, 0.9849422116265636, 0.981791108040003, 0.9784364468748805, 0.9749410947638957, 0.9713650525700359, 0.9677643861711296, 0.9641837498889458, 0.960668870763218, 0.9572478829164197, 0.9539516378606692, 0.9508007929525917, 0.9478053314142585, 0.9449794907747879, 0.9423273921709132, 0.9398519030337447, 0.9375504939109511, 0.935416771387029, 0.9334586945810521, 0.9316621411378243, 0.9300082560112664, 0.928504704197767, 0.9105295461964147, 0.9258979803291822]
 
hf_overlap = [0.9732850840066618, 0.9753491070843303, 0.9771884578314349, 0.9786248873083991, 0.979461295887635, 0.9795219378966102, 0.9786884517220109, 0.9769598581649497, 0.9744852719961727, 0.9715546908739867, 0.9685309114479992, 0.9657152029349305, 0.9632006214954778, 0.9607706423662989, 0.9579075574504579, 0.9539415082820746, 0.9482646228286207, 0.9405196613418099, 0.9306692887389687, 0.918958497972401, 0.9058161122940334, 0.8917611318413634, 0.877325798917866, 0.8630096965376346, 0.8492302994475267, 0.8363016341989216, 0.824427725462332, 0.8137127312707548, 0.8041784740644289, 0.7957901528157016, 0.7884754259293913, 0.782141238011036, 0.7766850189933052, 0.7720063573061431, 0.7680066392219977, 0.7645961375814956, 0.7616946158329974, 0.7592300312535691, 0.757138461152099, 0.7553664693043629, 0.7538651222809136, 0.7525954568485673, 0.7515210302842981, 0.7506131272005554, 0.7498455365748704, 0.7491974070993059, 0.748649296002796, 0.7481873796185177, 0.7477968368736789, 0.7474666871733007, 0.7471881317623605, 0.7469535177120292, 0.7467549952083665, 0.7465884297408252, 0.7464469100477942, 0.7463279573645174, 0.7462270352484133]
 
samples = [3, 8, 18, 26]

------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

H2O - Double hydrogen stretch

geo_range (careful) = [0.5, 0.5357142686843872, 0.5714285969734192, 0.6071428656578064, 0.6428571343421936, 0.6785714030265808, 0.7142857313156128, 0.75, 0.7857142686843872, 0.8214285969734192, 0.8571428656578064, 0.8928571343421936, 0.9285714030265808, 0.9642857313156128, 1.0, 1.0357142686843872, 1.0714285373687744, 1.1071428060531616, 1.1428571939468384, 1.1785714626312256, 1.2142857313156128, 1.25, 1.2857142686843872, 1.3214285373687744, 1.3571428060531616, 1.3928571939468384, 1.4285714626312256, 1.4642857313156128, 1.5, 1.5357142686843872, 1.5714285373687744, 1.6071428060531616, 1.6428571939468384, 1.6785714626312256, 1.7142857313156128, 1.75, 1.7857142686843872, 1.8214285373687744, 1.8571428060531616, 1.8928571939468384, 1.9285714626312256, 1.9642857313156128, 2.0, 2.0357143878936768, 2.0714285373687744, 2.107142925262451, 2.142857074737549, 2.1785714626312256, 2.2142856121063232, 2.25, 2.2857143878936768, 2.3214285373687744, 2.357142925262451, 2.392857074737549]
 
model_e = [-73.04518179894042, -73.50424312081302, -73.86211522037644, -74.14143759703495, -74.35942302440473, -74.52923723541566, -74.66119404436162, -74.763131292262, -74.84134196258026, -74.90056275097268, -74.94463341281104, -74.97644392814975, -74.99843597802573, -75.01242707649581, -75.01997454222884, -75.02227946155999, -75.02050403744765, -75.0153058449764, -75.00760505646141, -74.99785750251215, -74.98664925240233, -74.97427974805359, -74.96125866474338, -74.94773759994615, -74.93400777325529, -74.92028147851973, -74.90662904539384, -74.89325459509945, -74.88028823487957, -74.86767119218965, -74.8556839598113, -74.84423844775975, -74.83339466078922, -74.82329692838465, -74.81381002677935, -74.80504875147007, -74.79698253445618, -74.78952289168902, -74.78269260904402, -74.7764331892711, -74.77046392906965, -74.76423388753695, -74.74872378146105, -74.75813410208896, -74.75423147459313, -74.75044789724265, -74.7467393781211, -74.74312405706064, -74.73950287389718, -74.73599816769428, -74.73242752684776, -74.72878145912098, -74.72507719625224, -74.72129795478517]
 
real_e = [-73.05220794677734, -73.50963592529297, -73.86616516113281, -74.14440155029297, -74.36150360107422, -74.5306625366211, -74.6620864868164, -74.76368713378906, -74.84163665771484, -74.9007339477539, -74.94473266601562, -74.9765853881836, -74.99861907958984, -75.0126953125, -75.02033233642578, -75.02276611328125, -75.0210189819336, -75.01594543457031, -75.00826263427734, -74.99856567382812, -74.98735809326172, -74.97505950927734, -74.9620132446289, -74.9485092163086, -74.93478393554688, -74.9210205078125, -74.90737915039062, -74.89399719238281, -74.8809814453125, -74.86842346191406, -74.85639190673828, -74.84496307373047, -74.83416748046875, -74.82405853271484, -74.81465911865234, -74.80597686767578, -74.79801940917969, -74.79077911376953, -74.78423309326172, -74.77836608886719, -74.77313232421875, -74.76848602294922, -74.764404296875, -74.76081085205078, -74.75768280029297, -74.75495147705078, -74.7525863647461, -74.75053405761719, -74.74876403808594, -74.74722290039062, -74.74590301513672, -74.74475860595703, -74.74376678466797, -74.74290466308594]
 
real_e_ex = [-73.77037048339844, -73.9509048461914, -74.10128784179688, -74.22686767578125, -74.33187866210938, -74.4197006225586, -74.4930419921875, -74.55412292480469, -74.60476684570312, -74.64649200439453, -74.68060302734375, -74.70821380615234, -74.73026275634766, -74.74760437011719, -74.76094818115234, -74.77092742919922, -74.77810668945312, -74.78294372558594, -74.78585815429688, -74.7872085571289, -74.78730010986328, -74.78638458251953, -74.78470611572266, -74.7824478149414, -74.77977752685547, -74.77684020996094, -74.77375030517578, -74.77061462402344, -74.76750946044922, -74.7645034790039, -74.76164245605469, -74.75895690917969, -74.75648498535156, -74.75421905517578, -74.7521743774414, -74.75035095214844, -74.74871826171875, -74.74728393554688, -74.74602508544922, -74.74491882324219, -74.74395751953125, -74.74311828613281, -74.74238586425781, -74.74174499511719, -74.74119567871094, -74.74070739746094, -74.74028778076172, -74.73992156982422, -74.7396011352539]
 
hfe = [-73.03904648890881, -73.49469405518842, -73.84933144015828, -74.12555223647041, -74.34050912226168, -74.50737230600234, -74.63632374405245, -74.7352627509849, -74.81033207200792, -74.8663105139185, -74.9069276275453, -74.93510739488264, -74.95315980551202, -74.96292819622039, -74.96590114022541, -74.96329705372298, -74.95612243125689, -74.94521636080478, -74.93128152815156, -74.9149071751443, -74.89658614566709, -74.87672865189063, -74.85567478070779, -74.83370583953021, -74.81105272024571, -74.78790559448281, -74.76442221888718, -74.74073324589304, -74.71694970984576, -74.69316726069493, -74.66946984944077, -74.64593153779724, -74.62261940418333, -74.599594932262, -74.5769140987272, -74.55462703469682, -74.5327803325275, -74.5114136404019, -74.49056288066129, -74.47025799361819, -74.45052491834318, -74.43138663489835, -74.41289686360577, -74.3948454771687, -74.37754199853808, -74.36085505047444, -74.3447784075512, -74.32931011313298, -74.3144425975463, -74.3001659453586, -74.28646771183566, -74.27333463973129, -74.26075104297875, -74.24870196200285]
 
grnd_overlap = [0.9981340537775054, 0.9985115110766607, 0.9988359026376656, 0.9991123262900601, 0.9993443372068533, 0.9995350186259522, 0.9996873384766367, 0.9998024799617191, 0.9998837743199864, 0.9999332439119826, 0.999955058602783, 0.999952674471988, 0.9999308598071934, 0.9998939065464043, 0.9998467027291014, 0.9997927057893072, 0.9997372799835489, 0.9996813789529178, 0.9996302469694598, 0.9995838836673876, 0.999545268267358, 0.9995134468779412, 0.9994913986467715, 0.9994779314684479, 0.9994731643474211, 0.9994776931121265, 0.9994882999959351, 0.9995047467360543, 0.9995239347705507, 0.999540381803854, 0.999551108202823, 0.9995481286417807, 0.9995246498561414, 0.9994734027032024, 0.9993830678979521, 0.9992435217581921, 0.9990391656192656, 0.9987458349160647, 0.998322237515822, 0.9976818898212549, 0.9965776925514866, 0.9939003307156469, 0.9735328959942002, 0.9978289479734173, 0.9971731641378625, 0.9963088780941689, 0.9950767703868593, 0.9936757260447848, 0.9921099034443301, 0.9903464774708937, 0.9883866900329394, 0.986217988722192, 0.9838390585102843, 0.9812538583685324]
 
hf_overlap = [0.9917520591694142, 0.9915282908963299, 0.9912315549449637, 0.9908440846642321, 0.9903448166165987, 0.989707507295666, 0.9889032461419589, 0.9878952691736664, 0.986644102238202, 0.9851015794485107, 0.9832154302957044, 0.9809251326812642, 0.9781664355824091, 0.9748672943818661, 0.9709527060284842, 0.9663431007433054, 0.9609598280148965, 0.9547207113634073, 0.9475519968860091, 0.9393819443444187, 0.9301502392355019, 0.9198060557378653, 0.9083166057662453, 0.8956610888827186, 0.8818387819082005, 0.866866205226188, 0.8507753538606408, 0.8336163225986901, 0.8154514079038222, 0.7963522754135397, 0.7764028566047187, 0.7556887213270471, 0.7343002476926728, 0.7123310394030149, 0.6898725361893732, 0.6670195975545745, 0.6438666013136753, 0.6205082835508655, 0.5970431090965036, 0.5735706679438977, 0.5501904126280266, 0.5270056564189787, 0.504115712431318, 0.4816211991627064, 0.45961704404140846, 0.4381896288151097, 0.41741969655782896, 0.39737538077373813, 0.37811431612227864, 0.35968216761697036, 0.34211019670715714, 0.32541892380283244, 0.3096163150266875, 0.2947004432460041]
 
samples = [8, 18, 33, 43]

------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

HF integrals 

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