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dftd_damping.cpp
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/* This file is part of cpp-d4.
*
* Copyright (C) 2019 Sebastian Ehlert, Marvin Friede
*
* cpp-d4 is free software: you can redistribute it and/or modify it under
* the terms of the GNU Lesser General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* cpp-d4 is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU Lesser General Public License for more details.
*
* You should have received a copy of the GNU Lesser General Public License
* along with cpp-d4. If not, see <https://www.gnu.org/licenses/>.
*/
#include <algorithm>
#include <map>
#include <string>
#include "dftd_damping.h"
#include "dftd_dispersion.h"
namespace dftd4 {
enum dfunc {
none = 0,
hf = 1,
blyp = 2,
bpbe = 3,
bp = 4,
bpw = 5,
lb94 = 6,
mpwlyp = 7,
mpwpw = 8,
olyp = 9,
opbe = 10,
pbe = 11,
rpbe = 12,
revpbe = 13,
pw86pbe = 14,
rpw86pbe = 15,
pw91 = 16,
pwp = 17,
xlyp = 18,
b97 = 19,
tpss = 20,
revtpss = 21,
scan = 22,
b1lyp = 23,
b3lyp = 24,
bhlyp = 25,
b1p = 26,
b3p = 27,
b1pw = 28,
b3pw = 29,
o3lyp = 30,
revpbe0 = 31,
revpbe38 = 32,
pbe0 = 33,
pwp1 = 34,
pw1pw = 35,
mpw1pw = 36,
mpw1lyp = 37,
pw6b95 = 38,
tpssh = 39,
tpss0 = 40,
x3lyp = 41,
m06l = 42,
m06 = 43,
m062x = 44,
wb97 = 45,
wb97x = 46,
camb3lyp = 47,
lcblyp = 48,
lh07tsvwn = 49,
lh07ssvwn = 50,
lh12ctssirpw92 = 51,
lh12ctssifpw92 = 52,
lh14tcalpbe = 53,
b2plyp = 54,
b2gpplyp = 55,
mpw2plyp = 56,
pwpb95 = 57,
dsdblyp = 58,
dsdpbe = 59,
dsdpbeb95 = 60,
dsdpbep86 = 61,
dsdsvwn = 62,
dodblyp = 63,
dodpbe = 64,
dodpbeb95 = 65,
dodpbep86 = 66,
dodsvwn = 67,
pbe0_2 = 68,
pbe0_dh = 69,
hf3c = 70,
hf3cv = 71,
pbeh3c = 72,
b973c = 73,
hsesol = 74,
pwgga = 75,
dftb3 = 76,
hcth120 = 77,
ptpss = 78,
lcwpbe = 79,
bmk = 80,
b1b95 = 81,
pwb6k = 82,
otpss = 83,
ssb = 84,
revssb = 85,
pbesol = 86,
hse06 = 87,
pbexalpha = 88,
pbehpbe = 89,
hcth407 = 90,
n12 = 91,
pkzb = 92,
thcth = 93,
m11l = 94,
mn15l = 95,
mpwb1k = 96,
mpw1kcis = 97,
mpwkcis1k = 98,
pbeh1pbe = 99,
pbe1kcis = 100,
b97_1 = 101,
b97_2 = 102,
b98 = 103,
hiss = 104,
hse03 = 105,
revtpssh = 106,
tpss1kcis = 107,
m05 = 108,
m052x = 109,
m08hx = 110,
lcwhpbe = 111,
mn12l = 112,
tauhcthhyb = 113,
sogga11x = 114,
n12sx = 115,
mn12sx = 116,
mn15 = 117,
glyp = 118,
bop = 119,
mpw1b95 = 120,
revpbe0dh = 121,
revtpss0 = 122,
revdsdpbep86 = 123,
revdsdpbe = 124,
revdsdblyp = 125,
revdodpbep86 = 126,
am05 = 127,
hse12 = 128,
hse12s = 129,
rscan = 130,
r2scan = 131,
r2scanh = 132,
r2scan0 = 133,
r2scan50 = 134,
lh20t = 135,
dftb_mio = 137,
dftb_ob2 = 138,
dftb_matsci = 139,
dftb_pbc = 140,
b97d = 141,
b97m = 142,
wb97m = 143,
};
dfunc get_dfunc(std::string name) {
static const std::map<std::string, dfunc> dfuncs{
{"hf", hf},
{"b-lyp", blyp},
{"blyp", blyp},
{"bpbe", bpbe},
{"b-p", bp},
{"bp86", bp},
{"bp", bp},
{"b-p86", bp},
{"bpw", bpw},
{"b-pw", bpw},
{"lb94", lb94},
{"mpwlyp", mpwlyp},
{"mpw-lyp", mpwlyp},
{"mpwpw", mpwpw},
{"mpw-pw", mpwpw},
{"mpwpw91", mpwpw},
{"o-lyp", olyp},
{"olyp", olyp},
{"opbe", opbe},
{"pbe", pbe},
{"rpbe", rpbe},
{"revpbe", revpbe},
{"pw86pbe", pw86pbe},
{"rpw86pbe", rpw86pbe},
{"pw91", pw91},
{"pwp", pwp},
{"pw-p", pwp},
{"pw91p86", pwp},
{"x-lyp", xlyp},
{"xlyp", xlyp},
{"b97", b97},
{"tpss", tpss},
{"revtpss", revtpss},
{"scan", scan},
{"b1lyp", b1lyp},
{"b1-lyp", b1lyp},
{"b3-lyp", b3lyp},
{"b3lyp", b3lyp},
{"bh-lyp", bhlyp},
{"bhlyp", bhlyp},
{"b1p", b1p},
{"b1-p", b1p},
{"b1p86", b1p},
{"b3p", b3p},
{"b3-p", b3p},
{"b3p86", b3p},
{"b1pw", b1pw},
{"b1-pw", b1pw},
{"b1pw91", b1pw},
{"b3pw", b3pw},
{"b3-pw", b3pw},
{"b3pw91", b3pw},
{"o3-lyp", o3lyp},
{"o3lyp", o3lyp},
{"revpbe0", revpbe0},
{"revpbe38", revpbe38},
{"pbe0", pbe0},
{"pwp1", pwp1},
{"pw1pw", pw1pw},
{"pw1-pw", pw1pw},
{"mpw1pw", mpw1pw},
{"mpw1-pw", mpw1pw},
{"mpw1pw91", mpw1pw},
{"mpw1lyp", mpw1lyp},
{"mpw1-lyp", mpw1lyp},
{"pw6b95", pw6b95},
{"tpssh", tpssh},
{"tpss0", tpss0},
{"x3-lyp", x3lyp},
{"x3lyp", x3lyp},
{"m06l", m06l},
{"m06", m06},
{"m06-2x", m062x},
{"m062x", m062x},
{"b97d", b97d},
{"b97m", b97m},
{"wb97", wb97},
{"ωb97", wb97},
{"omegab97", wb97},
{"wb97x", wb97x},
{"ωb97x", wb97x},
{"omegab97x", wb97x},
{"wb97m", wb97m},
{"ωb97m", wb97m},
{"omegab97m", wb97m},
{"cam-b3lyp", camb3lyp},
{"lc-blyp", lcblyp},
{"lh07tsvwn", lh07tsvwn},
{"lh07t-svwn", lh07tsvwn},
{"lh07ssvwn", lh07ssvwn},
{"lh07s-svwn", lh07ssvwn},
{"lh12ctssirpw92", lh12ctssirpw92},
{"lh12ct-ssirpw92", lh12ctssirpw92},
{"lh12ctssifpw92", lh12ctssifpw92},
{"lh12ct-ssifpw92", lh12ctssifpw92},
{"lh14tcalpbe", lh14tcalpbe},
{"lh14t-calpbe", lh14tcalpbe},
{"lh20t", lh20t},
{"b2plyp", b2plyp},
{"b2-plyp", b2plyp},
{"b2gpplyp", b2gpplyp},
{"b2gp-plyp", b2gpplyp},
{"mpw2plyp", mpw2plyp},
{"pwpb95", pwpb95},
{"dsdblyp", dsdblyp},
{"dsd-blyp", dsdblyp},
{"dsdpbe", dsdpbe},
{"dsd-pbe", dsdpbe},
{"dsdpbeb95", dsdpbeb95},
{"dsd-pbeb95", dsdpbeb95},
{"dsdpbep86", dsdpbep86},
{"dsd-pbep86", dsdpbep86},
{"dsdsvwn", dsdsvwn},
{"dsd-svwn", dsdsvwn},
{"dodblyp", dodblyp},
{"dod-blyp", dodblyp},
{"dodpbe", dodpbe},
{"dod-pbe", dodpbe},
{"dodpbeb95", dodpbeb95},
{"dod-pbeb95", dodpbeb95},
{"dodpbep86", dodpbep86},
{"dod-pbep86", dodpbep86},
{"dodsvwn", dodsvwn},
{"dod-svwn", dodsvwn},
{"pbe02", pbe0_2},
{"pbe0-2", pbe0_2},
{"pbe0dh", pbe0_dh},
{"pbe0-dh", pbe0_dh},
{"hf-3c", hf3c},
{"hf3c", hf3c},
{"hf-3cv", hf3cv},
{"hf3cv", hf3cv},
{"pbeh3c", pbeh3c},
{"pbeh-3c", pbeh3c},
{"b973c", b973c},
{"b97-3c", b973c},
{"hsesol", hsesol},
{"pwgga", pwgga},
{"dftb3", dftb3},
{"hcth120", hcth120},
{"ptpss", ptpss},
{"lc-wpbe", lcwpbe},
{"lcwpbe", lcwpbe},
{"bmk", bmk},
{"b1b95", b1b95},
{"pwb6k", pwb6k},
{"otpss", otpss},
{"ssb", ssb},
{"revssb", revssb},
{"pbesol", pbesol},
{"hse06", hse06},
{"pbexalpha", pbexalpha},
{"pbehpbe", pbehpbe},
{"hcth407", hcth407},
{"n12", n12},
{"pkzb", pkzb},
{"thcth", thcth},
{"tauhctc", thcth},
{"m11l", m11l},
{"mn15l", mn15l},
{"mpwb1k", mpwb1k},
{"mpw1kcis", mpw1kcis},
{"mpwkcis1k", mpwkcis1k},
{"pbeh1pbe", pbeh1pbe},
{"pbe1kcis", pbe1kcis},
{"b97-1", b97_1},
{"b97-2", b97_2},
{"b98", b98},
{"hiss", hiss},
{"hse03", hse03},
{"revtpssh", revtpssh},
{"tpss1kcis", tpss1kcis},
{"m05", m05},
{"m052x", m052x},
{"m05-2x", m052x},
{"m08hx", m08hx},
{"m08-hx", m08hx},
{"lcwhpbe", lcwhpbe},
{"lc-whpbe", lcwhpbe},
{"mn12l", mn12l},
{"tauhcthhyb", tauhcthhyb},
{"sogga11x", sogga11x},
{"n12sx", n12sx},
{"mn12sx", mn12sx},
{"mn15", mn15},
{"glyp", glyp},
{"g-lyp", glyp},
{"revpbe0dh", revpbe0dh},
{"revpbe0-dh", revpbe0dh},
{"revtpss0", revtpss0},
{"revdodpbep86", revdodpbep86},
{"revdod-pbep86", revdodpbep86},
{"revdsdpbep86", revdsdpbep86},
{"revdsd-pbep86", revdsdpbep86},
{"revdsdpbe", revdsdpbe},
{"revdsd-pbe", revdsdpbe},
{"revdsdpbepbe", revdsdpbe},
{"revdsd-pbepbe", revdsdpbe},
{"revdsdblyp", revdsdblyp},
{"revdsd-blyp", revdsdblyp},
{"am05", am05},
{"hse12", hse12},
{"hse12s", hse12s},
{"rscan", rscan},
{"r2scan", r2scan},
{"r2scanh", r2scanh},
{"r2scan0", r2scan0},
{"r2scan50", r2scan50},
{"dftb3", dftb3},
{"dftb_3ob", dftb3},
{"dftb(3ob)", dftb3},
{"dftb_mio", dftb_mio},
{"dftb(mio)", dftb_mio},
{"dftb_ob2", dftb_ob2},
{"lc-dftb", dftb_ob2},
{"dftb(ob2)", dftb_ob2},
{"dftb_matsci", dftb_matsci},
{"dftb(matsci)", dftb_matsci},
{"dftb_pbc", dftb_pbc},
{"dftb(pbc)", dftb_pbc},
};
std::string func = name;
transform(name.begin(), name.end(), func.begin(), ::tolower);
auto iter = dfuncs.find(func);
if (iter != dfuncs.end()) { return iter->second; }
return none;
};
dparam get_d4eeqbjatm_2019_parameter(dfunc num) {
dparam par;
double s6{1.0}, s8{0.0}, s10{0.0}, s9{1.0}, a1{0.0}, a2{0.0};
int alp{16};
switch (num) {
default: break;
case am05: // (SAW211021)
s8 = 1.71885838;
a1 = 0.47901431;
a2 = 5.96771581;
break;
// Fitset: MD= -0.28899 MAD= 0.52215 RMSD= 0.93584
case b1b95:
s8 = 1.27701162;
a1 = 0.40554715;
a2 = 4.63323074;
break;
// Fitset: MD= 0.22852 MAD= 0.35189 RMSD= 0.46982
case b1lyp:
s8 = 1.98553711;
a1 = 0.39309040;
a2 = 4.55465145;
break;
// Fitset: MD= -0.04797 MAD= 0.25597 RMSD= 0.38778
case b1p:
s8 = 3.36115015;
a1 = 0.48665293;
a2 = 5.05219572;
break;
// Fitset: MD= -0.01406 MAD= 0.27441 RMSD= 0.47328
case b1pw:
s8 = 3.02227550;
a1 = 0.47396846;
a2 = 4.49845309;
break;
// Fitset: MD= 0.10485 MAD= 0.32175 RMSD= 0.48508
case b2gpplyp:
s6 = 0.5600;
s8 = 0.94633372;
a1 = 0.42907301;
a2 = 5.18802602;
break;
// Fitset: MD= -0.05248 MAD= 0.18110 RMSD= 0.27365
case b2plyp:
s6 = 0.6400;
s8 = 1.16888646;
a1 = 0.44154604;
a2 = 4.73114642;
break;
// Fitset: MD= -0.03761 MAD= 0.18247 RMSD= 0.27109
case b3lyp:
s8 = 2.02929367;
a1 = 0.40868035;
a2 = 4.53807137;
break;
// Fitset: MD= -0.05892 MAD= 0.26117 RMSD= 0.40531
case b3p:
s8 = 3.08822155;
a1 = 0.47324238;
a2 = 4.98682134;
break;
// Fitset: MD= -0.02970 MAD= 0.26962 RMSD= 0.46761
case b3pw:
s8 = 2.88364295;
a1 = 0.46990860;
a2 = 4.51641422;
break;
// Fitset: MD= 0.06643 MAD= 0.29151 RMSD= 0.45541
case b97:
s8 = 0.87854260;
a1 = 0.29319126;
a2 = 4.51647719;
break;
// Fitset: MD= -0.13017 MAD= 0.24778 RMSD= 0.36116
case bhlyp:
s8 = 1.65281646;
a1 = 0.27263660;
a2 = 5.48634586;
break;
// Fitset: MD= -0.15832 MAD= 0.34132 RMSD= 0.57342
case blyp:
s8 = 2.34076671;
a1 = 0.44488865;
a2 = 4.09330090;
break;
// Fitset: MD= 0.04801 MAD= 0.28161 RMSD= 0.38321
case bpbe:
s8 = 3.64405246;
a1 = 0.52905620;
a2 = 4.11311891;
break;
// Fitset: MD= 0.19316 MAD= 0.41912 RMSD= 0.60452
case bp:
s8 = 3.35497927;
a1 = 0.43645861;
a2 = 4.92406854;
break;
// Fitset: MD= 0.08252 MAD= 0.32681 RMSD= 0.47063
case bpw:
s8 = 3.24571506;
a1 = 0.50050454;
a2 = 4.12346483;
break;
// Fitset: MD= 0.20607 MAD= 0.41941 RMSD= 0.59589
case camb3lyp:
s8 = 1.66041301;
a1 = 0.40267156;
a2 = 5.17432195;
break;
// Fitset: MD= -0.19675 MAD= 0.34901 RMSD= 0.59087
case dftb3: // (SAW191202)
s6 = 1.0;
s8 = 0.6635015;
a1 = 0.5523240;
a2 = 4.3537076;
break;
case dftb_matsci: // (SAW191202)
s6 = 1.0;
s8 = 3.3157614;
a1 = 0.4826330;
a2 = 5.3811976;
break;
case dftb_mio: // (SAW191202)
s6 = 1.0;
s8 = 1.2916225;
a1 = 0.5965326;
a2 = 4.8778602;
break;
case dftb_ob2: // (SAW191202)
s6 = 1.0;
s8 = 2.9692689;
a1 = 0.6068916;
a2 = 5.4476789;
break;
case dftb_pbc: // (SAW191202)
s6 = 1.0;
s8 = 2.1667394;
a1 = 0.5646391;
a2 = 4.9576353;
break;
case dodblyp:
s6 = 0.4700;
s8 = 1.31146043;
a1 = 0.43407294;
a2 = 4.27914360;
break;
// Fitset: MD= 0.03323 MAD= 0.13858 RMSD= 0.20861
case dodpbeb95:
s6 = 0.5600;
s8 = 0.01574635;
a1 = 0.43745720;
a2 = 3.69180763;
break;
// Fitset: MD= 0.03704 MAD= 0.13343 RMSD= 0.18278
case dodpbe:
s6 = 0.4800;
s8 = 0.92051454;
a1 = 0.43037052;
a2 = 4.38067238;
break;
// Fitset: MD= 0.01065 MAD= 0.13414 RMSD= 0.21424
case dodpbep86:
s6 = 0.4600;
s8 = 0.71405681;
a1 = 0.42408665;
a2 = 4.52884439;
break;
// Fitset: MD= -0.03740 MAD= 0.12467 RMSD= 0.18127
case dodsvwn:
s6 = 0.4200;
s8 = 0.94500207;
a1 = 0.47449026;
a2 = 5.05316093;
break;
// Fitset: MD= -0.07427 MAD= 0.16970 RMSD= 0.25286
case dsdblyp:
s6 = 0.5400;
s8 = 0.63018237;
a1 = 0.47591835;
a2 = 4.73713781;
break;
// Fitset: MD= -0.01981 MAD= 0.14823 RMSD= 0.21530
case dsdpbeb95:
s6 = 0.5400;
s8 = -0.14668670;
a1 = 0.46394587;
a2 = 3.64913860;
break;
// Fitset: MD= 0.02996 MAD= 0.12414 RMSD= 0.16860
case dsdpbe:
s6 = 0.4500;
s8 = 0.70584116;
a1 = 0.45787085;
a2 = 4.44566742;
break;
// Fitset: MD= 0.00866 MAD= 0.13406 RMSD= 0.21380
case dsdpbep86:
s6 = 0.4700;
s8 = 0.37586675;
a1 = 0.53698768;
a2 = 5.13022435;
break;
// Fitset: MD= -0.05273 MAD= 0.14259 RMSD= 0.21271
case dsdsvwn:
s6 = 0.4100;
s8 = 0.72914436;
a1 = 0.51347412;
a2 = 5.11858541;
break;
// Fitset: MD= -0.08974 MAD= 0.32285 RMSD= 0.43146
case glyp:
s8 = 4.23798924;
a1 = 0.38426465;
a2 = 4.38412863;
break;
// Fitset: MD= 0.63466 MAD= 0.89568 RMSD= 1.11309
case hf:
s8 = 1.61679827;
a1 = 0.44959224;
a2 = 3.35743605;
break;
// Fitset: MD= -0.02597 MAD= 0.34732 RMSD= 0.49719
case (hse03): // (SAW211107)
s6 = 1.0;
s8 = 1.19812280;
a1 = 0.38662939;
a2 = 5.22925796;
break;
case (hse06): // (SAW211107)
s6 = 1.0;
s8 = 1.19528249;
a1 = 0.38663183;
a2 = 5.19133469;
break;
case (hse12): // (SAW211107)
s6 = 1.0;
s8 = 1.23500792;
a1 = 0.39226921;
a2 = 5.22036266;
break;
case (hse12s): // (SAW211107)
s6 = 1.0;
s8 = 1.23767762;
a1 = 0.39989137;
a2 = 5.34809245;
break;
case (hsesol): // (SAW211107)
s6 = 1.0;
s8 = 1.82207807;
a1 = 0.45646268;
a2 = 5.59662251;
break;
case lb94:
s8 = 2.59538499;
a1 = 0.42088944;
a2 = 3.28193223;
break;
// Fitset: MD= 0.31701 MAD= 0.53196 RMSD= 0.74553
case lcblyp:
s8 = 1.60344180;
a1 = 0.45769839;
a2 = 7.86924893;
break;
// Fitset: MD= -0.39724 MAD= 0.72327 RMSD= 1.18218
case lh07ssvwn:
s8 = 3.16675531;
a1 = 0.35965552;
a2 = 4.31947614;
break;
// Fitset: MD= 0.32224 MAD= 0.59006 RMSD= 0.86272
case lh07tsvwn:
s8 = 2.09333001;
a1 = 0.35025189;
a2 = 4.34166515;
break;
// Fitset: MD= 0.24243 MAD= 0.43497 RMSD= 0.61671
case lh12ctssifpw92:
s8 = 2.68467610;
a1 = 0.34190416;
a2 = 3.91039666;
break;
// Fitset: MD= 0.55106 MAD= 0.80783 RMSD= 1.11048
case lh12ctssirpw92:
s8 = 2.48973402;
a1 = 0.34026075;
a2 = 3.96948081;
break;
// Fitset: MD= 0.47785 MAD= 0.71188 RMSD= 0.98422
case lh14tcalpbe:
s8 = 1.28130770;
a1 = 0.38822021;
a2 = 4.92501211;
break;
// Fitset: MD= -0.02105 MAD= 0.22968 RMSD= 0.36045
case lh20t: // (10.1021/acs.jctc.0c00498)
s6 = 1.000;
s8 = 0.113;
a1 = 0.479;
a2 = 4.635;
break;
case m06:
s8 = 0.16366729;
a1 = 0.53456413;
a2 = 6.06192174;
break;
// Fitset: MD= 0.01788 MAD= 0.24914 RMSD= 0.38604
case m06l:
s8 = 0.59493760;
a1 = 0.71422359;
a2 = 6.35314182;
break;
// Fitset: MD= 0.08395 MAD= 0.24888 RMSD= 0.34879
case (mn12sx): // (SAW211021)
s8 = 0.85964873;
a1 = 0.62662681;
a2 = 5.62088906;
break;
// Fitset: MD= 0.16131 MAD= 0.34142 RMSD= 0.47113
case mpw1b95:
s8 = 0.50093024;
a1 = 0.41585097;
a2 = 4.99154869;
break;
// Fitset: MD= 0.00585 MAD= 0.15695 RMSD= 0.21297
case mpw1lyp:
s8 = 1.15591153;
a1 = 0.25603493;
a2 = 5.32083895;
break;
// Fitset: MD= -0.26979 MAD= 0.41542 RMSD= 0.60678
case mpw1pw:
s8 = 1.80841716;
a1 = 0.42961819;
a2 = 4.68892341;
break;
// Fitset: MD= -0.08840 MAD= 0.26815 RMSD= 0.45231
case mpw2plyp:
s6 = 0.7500;
s8 = 0.45788846;
a1 = 0.42997704;
a2 = 5.07650682;
break;
// Fitset: MD= -0.18921 MAD= 0.30115 RMSD= 0.44049
case mpwb1k:
s8 = 0.57338313;
a1 = 0.44687975;
a2 = 5.21266777;
break;
// Fitset: MD= -0.00870 MAD= 0.17226 RMSD= 0.23614
case mpwlyp:
s8 = 1.25842942;
a1 = 0.25773894;
a2 = 5.02319542;
break;
// Fitset: MD= -0.24426 MAD= 0.39145 RMSD= 0.54503
case mpwpw:
s8 = 1.82596836;
a1 = 0.34526745;
a2 = 4.84620734;
break;
// Fitset: MD= -0.06278 MAD= 0.27913 RMSD= 0.43988
case o3lyp:
s8 = 1.75762508;
a1 = 0.10348980;
a2 = 6.16233282;
break;
// Fitset: MD= -0.19268 MAD= 0.38577 RMSD= 0.62168
case olyp:
s8 = 2.74836820;
a1 = 0.60184498;
a2 = 2.53292167;
break;
// Fitset: MD= 0.12352 MAD= 0.37113 RMSD= 0.58291
case opbe:
s8 = 3.06917417;
a1 = 0.68267534;
a2 = 2.22849018;
break;
// Fitset: MD= 0.26699 MAD= 0.55308 RMSD= 0.85023
case pbe0_2:
s6 = 0.5000;
s8 = 0.64299082;
a1 = 0.76542115;
a2 = 5.78578675;
break;
// Fitset: MD= -0.04260 MAD= 0.21186 RMSD= 0.34045
case pbe0:
s8 = 1.20065498;
a1 = 0.40085597;
a2 = 5.02928789;
break;
// Fitset: MD= -0.17892 MAD= 0.30557 RMSD= 0.51050
case pbe0_dh:
s6 = 0.8750;
s8 = 0.96811578;
a1 = 0.47592488;
a2 = 5.08622873;
break;
// Fitset: MD= -0.13857 MAD= 0.27919 RMSD= 0.47256
case pbe:
s8 = 0.95948085;
a1 = 0.38574991;
a2 = 4.80688534;
break;
// Fitset: MD= -0.20544 MAD= 0.33635 RMSD= 0.51168
case (pbesol): // (SAW211021)
s8 = 1.71885698;
a1 = 0.47901421;
a2 = 5.96771589;
break;
// Fitset: MD= -0.28899 MAD= 0.52215 RMSD= 0.93584
case pw1pw:
s8 = 0.96850170;
a1 = 0.42427511;
a2 = 5.02060636;
break;
// Fitset: MD= -0.27325 MAD= 0.42206 RMSD= 0.64119
case pw6b95:
s8 = -0.31926054;
a1 = 0.04142919;
a2 = 5.84655608;
break;
// Fitset: MD= -0.04767 MAD= 0.14330 RMSD= 0.18958
case pw86pbe:
s8 = 1.21362856;
a1 = 0.40510366;
a2 = 4.66737724;
break;
// Fitset: MD= -0.11505 MAD= 0.24691 RMSD= 0.38101
case pw91:
s8 = 0.77283111;
a1 = 0.39581542;
a2 = 4.93405761;
break;
// Fitset: MD= -0.33019 MAD= 0.48611 RMSD= 0.68110
case pwp1:
s8 = 0.60492565;
a1 = 0.46855837;
a2 = 5.76921413;
break;
// Fitset: MD= -0.35321 MAD= 0.54026 RMSD= 0.86629
case pwpb95:
s6 = 0.8200;
s8 = -0.34639127;
a1 = 0.41080636;
a2 = 3.83878274;
break;
// Fitset: MD= 0.02143 MAD= 0.13040 RMSD= 0.17599
case pwp:
s8 = 0.32801227;
a1 = 0.35874687;
a2 = 6.05861168;
break;
// Fitset: MD= -0.42482 MAD= 0.62607 RMSD= 0.91840
case (revdsdpbep86):
s6 = 0.5132;
s8 = 0.00000000;
a1 = 0.44000000;
a2 = 3.60000000;
break;
case (revdsdpbe):
s6 = 0.6706;
s8 = 0.00000000;
a1 = 0.40000000;
a2 = 3.60000000;
break;
case (revdsdblyp):
s6 = 0.6141;
s8 = 0.00000000;
a1 = 0.38000000;
a2 = 3.52000000;
break;
case (revdodpbep86):
s6 = 0.5552;
s8 = 0.00000000;
a1 = 0.44000000;
a2 = 3.60000000;
break;
case revpbe0:
s8 = 1.57185414;
a1 = 0.38705966;
a2 = 4.11028876;
break;
// Fitset: MD= 0.02724 MAD= 0.21587 RMSD= 0.36040
case revpbe0dh:
s6 = 0.8750;
s8 = 1.24456037;
a1 = 0.36730560;
a2 = 4.71126482;
break;
// Fitset: MD= -0.01089 MAD= 0.20910 RMSD= 0.33564
case revpbe38:
s8 = 1.66597472;
a1 = 0.39476833;
a2 = 4.39026628;
break;
// Fitset: MD= -0.01326 MAD= 0.22598 RMSD= 0.36210
case revpbe:
s8 = 1.74676530;
a1 = 0.53634900;
a2 = 3.07261485;
break;
// Fitset: MD= 0.05649 MAD= 0.25212 RMSD= 0.40863
case revtpss0:
s8 = 1.54664499;
a1 = 0.45890964;
a2 = 4.78426405;
break;
// Fitset: MD= -0.05298 MAD= 0.19965 RMSD= 0.32081
case revtpss:
s8 = 1.53089454;
a1 = 0.44880597;
a2 = 4.64042317;
break;
// Fitset: MD= -0.01904 MAD= 0.19568 RMSD= 0.29618
case revtpssh:
s8 = 1.52740307;
a1 = 0.45161957;
a2 = 4.70779483;
break;
// Fitset: MD= -0.03731 MAD= 0.19133 RMSD= 0.29091
case rpbe:
s8 = 1.31183787;
a1 = 0.46169493;
a2 = 3.15711757;
break;
// Fitset: MD= -0.07156 MAD= 0.26348 RMSD= 0.38671
case rpw86pbe:
s8 = 1.12624034;
a1 = 0.38151218;
a2 = 4.75480472;
break;
// Fitset: MD= -0.12740 MAD= 0.26294 RMSD= 0.40614
case scan:
s8 = 1.46126056;
a1 = 0.62930855;
a2 = 6.31284039;
break;
case (rscan): // (10.1063/5.0041008)
s8 = 0.87728975;
a1 = 0.49116966;
a2 = 5.75859346;
break;
case (r2scan): // (10.1063/5.0041008)
s8 = 0.60187490;
a1 = 0.51559235;
a2 = 5.77342911;
break;
case (r2scanh):
s6 = 1.0;
s8 = 0.8324;
a1 = 0.4944;
a2 = 5.9019;
break;
case (r2scan0):
s6 = 1.0;
s8 = 0.8992;
a1 = 0.4778;
a2 = 5.8779;
break;
case (r2scan50):
s6 = 1.0;
s8 = 1.0471;
a1 = 0.4574;
a2 = 5.8969;
break;
// Fitset: MD= -0.13170 MAD= 0.28640 RMSD= 0.51183
case tpss0:
s8 = 1.62438102;
a1 = 0.40329022;
a2 = 4.80537871;
break;
// Fitset: MD= -0.09569 MAD= 0.26733 RMSD= 0.44767
case tpss:
s8 = 1.76596355;
a1 = 0.42822303;
a2 = 4.54257102;
break;
// Fitset: MD= -0.09296 MAD= 0.27505 RMSD= 0.42537
case tpssh:
s8 = 1.85897750;
a1 = 0.44286966;
a2 = 4.60230534;
break;
// Fitset: MD= 0.02238 MAD= 0.16042 RMSD= 0.33519
case b97d: // (SAW201029)
s8 = 1.69460052;
a1 = 0.28904684;
a2 = 4.13407323;
break;
// Fitset: MD= -0.09858 MAD= 0.26757 RMSD= 0.42380
case wb97: // (SAW190103)
s8 = 6.55792598;
a1 = 0.76666802;
a2 = 8.36027334;
break;
// Fitset: MD= -0.12779 MAD= 0.36152 RMSD= 0.49991