MOPAC is a well-known semi-empirical molecular orbital calculation package and MOPAC 7 was the latest public domain distribution untill 2022.
MOPAC 7 SP is an improved MOPAC 7 package on which you can do COSMO (Conductor-like screening model) calculation to some extent.
How to build MOPAC 7 SP for Windows with MinGW make and gfortran.
- Download the archived MOPAC 7 source from CCL and unpack it.
- Rename esp.rof to esp.f and remove fdummy.f to avoid a multiple definition error (subroutine greenf is defined in both of fdummy.f and greenf.f).
- Apply the patch file (named "changes" ) by Serge Pachkovsky (which is also packed in the mop7sp.zip package ) to the unpacked original MOPAC 7 sources with a patching tool such as GnuWin32 patch.
patch < changes
Execute this command on the Windows command prompt. Patch.exe must be in the same directory as MOPAC 7 sources, otherwise environmental variable PATH must include the path to the directory which patch.exe is located. Make sure that the text file "changes" uses CR-LF as line endings before execution.
GnuWin32 patch may not work on Windows Vista or later for administration right. The problem is caused of the absence of the manifest in the executable. The manifest embedded GnuWin32 patch.exe is also provided in the mop7sp.zip package.
Press ENTER to skip when you ask the two following questions during patching
The next patch would delete the file esp.f.orig,
which does not exist! Assume -R? [n]
and
Apply anyway? [n]
Even if you meet the message "patch unexpectedly ends in middle of line", it can be ignored.
In the following description, line numbers are these of after patching. (They are not line numbers of the original MOPAC 7 source codes)
- Edit the line 1045 in symtrz.f.
Change
DATA TOLER,IFRA / 0.1, '????'/to
C DATA TOLER,IFRA / 0.1, '????'/
DATA TOLER,IFRA / 0.1, 0.0/The variable "IFRA" is CHARACTER*4 type in the original MOPAC 7. After patching the type of "IFRA" is changed to double precision floating point type because "IMPLICIT DOUBLE PRECISION (A-H,O-Z)" is declared.
- Edit the line 48 in SIZES.
Change
PARAMETER (LENABC=400)to
PARAMETER (LENABC=800)The size of the array NSETF(LENABC) which declared in const.f may be too small for some calculations (Access violation may occur on NSET(NSETF(IPM)+NARA)=J in the line 303 in consts.f for these cases).
- The editing described in this section is done to receive a input file name as a command argument and reflect it in the output file names. It really does not have any meanings if you use traditional file names such as "FOR005". In this case you can omit the description of the section (except editing of esp.f. See section 6-6.).
6-1. Edit the subroutine getdat in mopac.f.
Comment out the line 240 (the original OPEN statement) in mopac.f.
C OPEN(UNIT=2,FILE=GETNAM('FOR005'),STATUS='UNKNOWN')And insert the following code block after the line 239 (C# WRITE(6,*)GETNAM('FOR005')).
CHARACTER INF*80 ,OUTF*80,RESF*80,DENF*80,LOGF*80,ARCF*80,
+ GPTF*80,SYBF*80,ERR0*80,ERR1*80
COMMON /DECKS/ INF,OUTF,RESF,DENF,LOGF,ARCF,GPTF,SYBF,ERR0,ERR1
integer INLEN
call GETARG(1,INF)
INLEN=LEN_TRIM(INF)
IF(INLEN==0) THEN
INF='FOR005'
OUTF='FOR006'
RESF='FOR009'
DENF='FOR010'
LOGF='FOR011'
ARCF='FOR012'
GPTF='FOR013'
SYBF='FOR016'
ERR0='FOR020'
ERR1='FOR021'
else
IF(index(inf,'.')==(INLEN-3)) THEN
OUTF(1:(inlen-4))=INF(1:(inlen-4))
OUTF((inlen-3):inlen)='.out'
RESF(1:(inlen-4))=INF(1:(inlen-4))
RESF((inlen-3):inlen)='.res'
DENF(1:(inlen-4))=INF(1:(inlen-4))
DENF((inlen-3):inlen)='.den'
LOGF(1:(inlen-4))=INF(1:(inlen-4))
LOGF((inlen-3):inlen)='.log'
ARCF(1:(inlen-4))=INF(1:(inlen-4))
ARCF((inlen-3):inlen)='.arc'
GPTF(1:(inlen-4))=INF(1:(inlen-4))
GPTF((inlen-3):inlen)='.gpt'
SYBF(1:(inlen-4))=INF(1:(inlen-4))
SYBF((inlen-3):inlen)='.syb'
ERR0(1:(inlen-4))=INF(1:(inlen-4))
ERR0((inlen-3):inlen)='.er0'
ERR1(1:(inlen-4))=INF(1:(inlen-4))
ERR1((inlen-3):inlen)='.er1'
ELSE
OUTF=trim(INF)//'.out'
RESF=trim(INF)//'.res'
DENF=trim(INF)//'.den'
LOGF=trim(INF)//'.log'
ARCF=trim(INF)//'.arc'
GPTF=trim(INF)//'.gpt'
SYBF=trim(INF)//'.syb'
ERR0=trim(INF)//'.er0'
ERR1=trim(INF)//'.er1'
ENDIF
ENDIF
OPEN(2,FILE=INF(1:INLEN),STATUS='OLD')In addition, edit the main program in mopac.f. Insert the following variable declaration at the end of the original variable declaration block (after the line 44):
CHARACTER INF*80 ,OUTF*80,RESF*80,DENF*80,LOGF*80,ARCF*80,
+ GPTF*80,SYBF*80,ERR0*80,ERR1*80
COMMON /DECKS/ INF,OUTF,RESF,DENF,LOGF,ARCF,GPTF,SYBF,ERR0,ERR1
INTEGER OUTLENAnd then change the line 50:
OPEN(UNIT=6,FILE=GETNAM('FOR006'),STATUS='NEW')to
IF(len_trim(outf)==0) then
OUTF='FOR006'
ENDIF
OUTLEN=len_trim(outf)
OPEN(UNIT=6,FILE=OUTF(1:outlen),STATUS='NEW')
C OPEN(UNIT=6,FILE=GETNAM('FOR006'),STATUS='NEW')6-2. Edit deriv.f. Insert the following declaration of variables for file names after the original variable declaration block (after the line 46):
CHARACTER INF*80 ,OUTF*80,RESF*80,DENF*80,LOGF*80,ARCF*80,
+ GPTF*80,SYBF*80,ERR0*80,ERR1*80
COMMON /DECKS/ INF,OUTF,RESF,DENF,LOGF,ARCF,GPTF,SYBF,ERR0,ERR1
INTEGER INLENComment out the original content of if-statement in the line 60.
C OPEN(UNIT=5,FILE=GETNAM('FOR005'),STATUS='OLD',BLANK='ZERO')And then insert the new code block instead of it.
if(len_trim(inf)==0) then
inf='FOR005'
endif
inlen=len_trim(inf)
OPEN(UNIT=5,FILE=inf(1:inlen),STATUS='OLD',BLANK='ZERO')6-3. Edit dfpsav.f. Insert the following variable declaration at the end of the original variable declaration block (after the line 54):
CHARACTER INF*80 ,OUTF*80,RESF*80,DENF*80,LOGF*80,ARCF*80,
+ GPTF*80,SYBF*80,ERR0*80,ERR1*80
COMMON /DECKS/ INF,OUTF,RESF,DENF,LOGF,ARCF,GPTF,SYBF,ERR0,ERR1
INTEGER RESLEN,DENLENChange the line 56-61 (OPEN and REWIND statements)
OPEN(UNIT=9,FILE=GETNAM('FOR009')
+ ,STATUS='UNKNOWN',FORM='UNFORMATTED')
REWIND 9
OPEN(UNIT=10,FILE=GETNAM('FOR010')
+ ,STATUS='UNKNOWN',FORM='UNFORMATTED')
REWIND 10to
IF(len_trim(RESF)==0) THEN
RESF='FOR009'
ENDIF
IF(len_trim(DENF)==0) THEN
DENF='FOR010'
ENDIF
RESLEN=len_trim(RESF)
DENLEN=len_trim(DENF)
OPEN(UNIT=9,FILE=RESF(1:RESLEN)
+ ,STATUS='UNKNOWN',FORM='UNFORMATTED')
REWIND 9
OPEN(UNIT=10,FILE=DENF(1:DENLEN)
+ ,STATUS='UNKNOWN',FORM='UNFORMATTED')
C OPEN(UNIT=9,FILE=GETNAM('FOR009')
C + ,STATUS='UNKNOWN',FORM='UNFORMATTED')
C REWIND 9
C OPEN(UNIT=10,FILE=GETNAM('FOR010')
C + ,STATUS='UNKNOWN',FORM='UNFORMATTED')6-4. Edit dfc.f. Insert the following variable declaration at the end of the original variable declaration block (after the line 38):
CHARACTER INF*80 ,OUTF*80,RESF*80,DENF*80,LOGF*80,ARCF*80,
+ GPTF*80,SYBF*80,ERR0*80,ERR1*80
COMMON /DECKS/ INF,OUTF,RESF,DENF,LOGF,ARCF,GPTF,SYBF,ERR0,ERR1
INTEGER RESLEN,DENLENChange the lines 171-176 (OPEN and REWIND statements):
OPEN(UNIT=9,FILE=GETNAM('FOR009'),STATUS='UNKNOWN',
+FORM='FORMATTED')
REWIND 9
OPEN(UNIT=10,FILE=GETNAM('FOR010'),STATUS='UNKNOWN',
+FORM='UNFORMATTED')
REWIND 10to
IF(len_trim(RESF)==0) THEN
RESF='FOR009'
ENDIF
IF(len_trim(DENF)==0) THEN
DENF='FOR010'
ENDIF
RESLEN=len_trim(RESF)
DENLEN=len_trim(DENF)
OPEN(UNIT=9,FILE=RESF(1:RESLEN),STATUS='UNKNOWN',
+FORM='FORMATTED')
REWIND 9
OPEN(UNIT=10,FILE=DENF(1:DENLEN),STATUS='UNKNOWN',
+FORM='UNFORMATTED')
REWIND 10
C OPEN(UNIT=9,FILE=GETNAM('FOR009'),STATUS='UNKNOWN',
C +FORM='FORMATTED')
C REWIND 9
C OPEN(UNIT=10,FILE=GETNAM('FOR010'),STATUS='UNKNOWN',
C +FORM='UNFORMATTED')
C REWIND 10And then change the lines 546-557:
IF (ILOOP.EQ.IUPPER.OR.TLEFT.LT.3*TCYCLE) THEN
46 OPEN(UNIT=9,FILE=GETNAM('FOR009'),STATUS='NEW',
+FORM='FORMATTED',ERR=45)
GOTO 47
45 OPEN(UNIT=9,FILE=GETNAM('FOR009'),STATUS='OLD')
CLOSE(9,STATUS='DELETE')
GOTO 46
47 CONTINUE
REWIND 9
OPEN(UNIT=10,FILE=GETNAM('FOR010'),STATUS='UNKNOWN',
+FORM='UNFORMATTED')
REWIND 10to
IF(len_trim(RESF)==0) THEN
RESF='FOR009'
ENDIF
IF(len_trim(DENF)==0) THEN
DENF='FOR010'
ENDIF
RESLEN=len_trim(RESF)
DENLEN=len_trim(DENF)
IF (ILOOP.EQ.IUPPER.OR.TLEFT.LT.3*TCYCLE) THEN
46 OPEN(UNIT=9,FILE=RESF(1:RESLEN),STATUS='NEW',
+FORM='FORMATTED',ERR=45)
GOTO 47
45 OPEN(UNIT=9,FILE=RESF(1:RESLEN),STATUS='OLD')
CLOSE(9,STATUS='DELETE')
GOTO 46
47 CONTINUE
REWIND 9
OPEN(UNIT=10,FILE=DENF(1:DENLEN),STATUS='UNKNOWN',
+FORM='UNFORMATTED')
REWIND 10
C IF (ILOOP.EQ.IUPPER.OR.TLEFT.LT.3*TCYCLE) THEN
C 46 OPEN(UNIT=9,FILE=GETNAM('FOR009'),STATUS='NEW',
C +FORM='FORMATTED',ERR=45)
C GOTO 47
C 45 OPEN(UNIT=9,FILE=GETNAM('FOR009'),STATUS='OLD')
C CLOSE(9,STATUS='DELETE')
C GOTO 46
C 47 CONTINUE
C REWIND 9
C OPEN(UNIT=10,FILE=GETNAM('FOR010'),STATUS='UNKNOWN',
C +FORM='UNFORMATTED')
C REWIND 106-5. Edit the subroutine EFSAV in ef.f. Change the lines 478-481 (OPEN and REWIND statements at the end of variable declaration):
OPEN(UNIT=9,FILE='FOR009',STATUS='UNKNOWN',FORM='UNFORMATTED')
REWIND 9
OPEN(UNIT=10,FILE='FOR010',STATUS='UNKNOWN',FORM='UNFORMATTED')
REWIND 10to
CHARACTER INF*80 ,OUTF*80,RESF*80,DENF*80,LOGF*80,ARCF*80,
+ GPTF*80,SYBF*80,ERR0*80,ERR1*80
COMMON /DECKS/ INF,OUTF,RESF,DENF,LOGF,ARCF,GPTF,SYBF,ERR0,ERR1
integer RESLEN,DENLEN
IF(len_trim(RESF)==0) THEN
RESF='FOR009'
ENDIF
IF(len_trim(DENF)==0) THEN
DENF='FOR010'
ENDIF
RESLEN=len_trim(RESF)
DENLEN=len_trim(DENF)
OPEN(UNIT=9,FILE=RESF(1:RESLEN),STATUS='UNKNOWN',
+ FORM='UNFORMATTED')
REWIND 9
OPEN(UNIT=10,FILE=DENF(1:DENLEN),STATUS='UNKNOWN',
+ FORM='UNFORMATTED')
REWIND 10
C OPEN(UNIT=9,FILE='FOR009',STATUS='UNKNOWN',FORM='UNFORMATTED')
C REWIND 9
C OPEN(UNIT=10,FILE='FOR010',STATUS='UNKNOWN',FORM='UNFORMATTED')
C REWIND 106-6. Edit the subroutine ELESP in esp.f. Insert the following code block at the end of the original variable declaration block (after the line 681):
CHARACTER INF*80 ,OUTF*80,RESF*80,DENF*80,LOGF*80,ARCF*80,
+ GPTF*80,SYBF*80,ERR0*80,ERR1*80
COMMON /DECKS/ INF,OUTF,RESF,DENF,LOGF,ARCF,GPTF,SYBF,ERR0,ERR1
integer ER1LEN
IF(len_trim(ERR1)==0) THEN
ERR1='FOR021'
ENDIF
ER1LEN=len_trim(ERR1)And then change the line 948:
OPEN(21,STATUS='NEW')to
OPEN(21,FILE=ERR1(1:ER1LEN),STATUS='NEW')
C OPEN(21,STATUS='NEW')If a file attribute is absent from OPEN statement, gfortran may generate an error. If you use the traditional FORTRAN 77 in/out decks (i.e. FOR005 etc),it is necessary to change the line 948 open statement to such as:
OPEN(21,FILE='FOR021',STATUS='NEW')6-7. Edit forsav.f. Change the lines 19-25 (array GETNUM declaration, OPEN and REWIND statements at the end of variable declaration):
CHARACTER*80 GETNAM
OPEN(UNIT=9,FILE=GETNAM('FOR009')
+ ,STATUS='UNKNOWN',FORM='UNFORMATTED')
REWIND 9
OPEN(UNIT=10,FILE=GETNAM('FOR010')
+ ,STATUS='UNKNOWN',FORM='UNFORMATTED')
REWIND 10to
CHARACTER INF*80 ,OUTF*80,RESF*80,DENF*80,LOGF*80,ARCF*80,
+ GPTF*80,SYBF*80,ERR0*80,ERR1*80
COMMON /DECKS/ INF,OUTF,RESF,DENF,LOGF,ARCF,GPTF,SYBF,ERR0,ERR1
integer RESLEN,DENLEN
IF(len_trim(RESF)==0) THEN
RESF='FOR009'
ENDIF
IF(len_trim(DENF)==0) THEN
DENF='FOR010'
ENDIF
RESLEN=len_trim(RESF)
DENLEN=len_trim(DENF)
OPEN(UNIT=9,FILE=RESF(1:RESLEN)
+ ,STATUS='UNKNOWN',FORM='UNFORMATTED')
REWIND 9
OPEN(UNIT=10,FILE=DENF(1:DENLEN)
+ ,STATUS='UNKNOWN',FORM='UNFORMATTED')
REWIND 10
C CHARACTER*80 GETNAM
C OPEN(UNIT=9,FILE=GETNAM('FOR009')
C + ,STATUS='UNKNOWN',FORM='UNFORMATTED')
C REWIND 9
C OPEN(UNIT=10,FILE=GETNAM('FOR010')
C + ,STATUS='UNKNOWN',FORM='UNFORMATTED')
C REWIND 106-8. Edit grid.f. Insert the following code block at the end of the original variable declaration block (after the line 42):
CHARACTER INF*80 ,OUTF*80,RESF*80,DENF*80,LOGF*80,ARCF*80,
+ GPTF*80,SYBF*80,ERR0*80,ERR1*80
COMMON /DECKS/ INF,OUTF,RESF,DENF,LOGF,ARCF,GPTF,SYBF,ERR0,ERR1
integer ARCLEN,ER0LENAnd then change the lines 162- 165:
OPEN(UNIT=12,FILE=GETNAM('FOR012'),STATUS='UNKNOWN')
OPEN(UNIT=20,FILE=GETNAM('FOR020'),STATUS='NEW',ERR=31)
GOTO 32
31 OPEN(UNIT=20,FILE=GETNAM('FOR020'),STATUS='OLD')to
IF(len_trim(ARCF)==0) THEN
ARCF='FOR012'
ENDIF
IF(len_trim(ERR0)==0) THEN
ERR0='FOR020'
ENDIF
ARCLEN=len_trim(ARCF)
ER0LEN=len_trim(ERR0)
OPEN(UNIT=12,FILE=ARCF(1:ARCLEN),STATUS='UNKNOWN')
OPEN(UNIT=20,FILE=ERR0(1:ER0LEN),STATUS='NEW',ERR=31)
GOTO 32
31 OPEN(UNIT=20,FILE=ERR0(1:ER0LEN),STATUS='OLD')
C OPEN(UNIT=12,FILE=GETNAM('FOR012'),STATUS='UNKNOWN')
C OPEN(UNIT=20,FILE=GETNAM('FOR020'),STATUS='NEW',ERR=31)
C GOTO 32
C 31 OPEN(UNIT=20,FILE=GETNAM('FOR020'),STATUS='OLD')6-9. Edit iter.f. Insert the following code block at the end of the original variable declaration block (after the line 105):
CHARACTER INF*80 ,OUTF*80,RESF*80,DENF*80,LOGF*80,ARCF*80,
+ GPTF*80,SYBF*80,ERR0*80,ERR1*80
COMMON /DECKS/ INF,OUTF,RESF,DENF,LOGF,ARCF,GPTF,SYBF,ERR0,ERR1
integer DENLEN,OUTLENAnd change the lines 187-192:
IF(INDEX(KEYWRD,'RESTART')+INDEX(KEYWRD,'OLDENS')
1 .NE. 0) THEN
IF(INDEX(KEYWRD,'OLDENS').NE.0)
1 OPEN(UNIT=10,FILE=GETNAM('FOR010'),
+ STATUS='UNKNOWN',FORM='UNFORMATTED')to
IF(len_trim(DENF)==0) THEN
DENF='FOR010'
ENDIF
DENLEN=len_trim(DENF)
IF(INDEX(KEYWRD,'RESTART')+INDEX(KEYWRD,'OLDENS')
1 .NE. 0) THEN
IF(INDEX(KEYWRD,'OLDENS').NE.0)
1 OPEN(UNIT=10,FILE=DENF(1:DENLEN),
+ STATUS='UNKNOWN',FORM='UNFORMATTED')
C 1 OPEN(UNIT=10,FILE=GETNAM('FOR010'),
C + STATUS='UNKNOWN',FORM='UNFORMATTED')Furthermore change the line 640:
OPEN(UNIT=6,FILE=GETNAM('FOR006'))to
IF(len_trim(OUTF)==0) THEN
OUTF='FOR006'
ENDIF
OUTLEN=len_trim(OUTF)
OPEN(UNIT=6,FILE=OUTF(1:OUTLEN))
C OPEN(UNIT=6,FILE=GETNAM('FOR006'))6-10. Edit mullik.f. Insert the following code block at the end of the original variable declaration block (after the line 24):
CHARACTER INF*80 ,OUTF*80,RESF*80,DENF*80,LOGF*80,ARCF*80,
+ GPTF*80,SYBF*80,ERR0*80,ERR1*80
COMMON /DECKS/ INF,OUTF,RESF,DENF,LOGF,ARCF,GPTF,SYBF,ERR0,ERR1
integer GPTLENAnd change the lines 86-96:
OPEN(UNIT=13,FILE=GETNAM('FOR013'),FORM='UNFORMATTED',
+STATUS='NEW',ERR=31)
GOTO 32
31 OPEN(UNIT=13,FILE=GETNAM('FOR013'),STATUS='OLD',
+FORM='UNFORMATTED')to
IF(len_trim(GPTF)==0) THEN
GPTF='FOR013'
ENDIF
GPTLEN=len_trim(GPTF)
OPEN(UNIT=13,FILE=GPTF(1:GPTLEN),FORM='UNFORMATTED',
+STATUS='NEW',ERR=31)
GOTO 32
31 OPEN(UNIT=13,FILE=GPTF(1:GPTLEN),STATUS='OLD',
+FORM='UNFORMATTED')
C OPEN(UNIT=13,FILE=GETNAM('FOR013'),FORM='UNFORMATTED',
C +STATUS='NEW',ERR=31)
C GOTO 32
C 31 OPEN(UNIT=13,FILE=GETNAM('FOR013'),STATUS='OLD',
C +FORM='UNFORMATTED')6-11. Edit parsav.f. Change the lines 31-35 (OPEN and REWIND statements at the end of the original variable declaration block):
OPEN(UNIT=9,FILE=GETNAM('FOR009'),
+ STATUS='UNKNOWN',FORM='UNFORMATTED')
REWIND 9
OPEN(UNIT=10,FILE=GETNAM('FOR010'),
+ STATUS='UNKNOWN',FORM='UNFORMATTED')
REWIND 10to
CHARACTER INF*80 ,OUTF*80,RESF*80,DENF*80,LOGF*80,ARCF*80,
+ GPTF*80,SYBF*80,ERR0*80,ERR1*80
COMMON /DECKS/ INF,OUTF,RESF,DENF,LOGF,ARCF,GPTF,SYBF,ERR0,ERR1
integer RESLEN,DENLEN
IF(len_trim(RESF)==0) THEN
RESF='FOR009'
ENDIF
IF(len_trim(DENF)==0) THEN
DENF='FOR010'
ENDIF
RESLEN=len_trim(RESF)
DENLEN=len_trim(DENF)
OPEN(UNIT=9,FILE=RESF(1:RESLEN),
+ STATUS='UNKNOWN',FORM='UNFORMATTED')
REWIND 9
OPEN(UNIT=10,FILE=DENF(1:DENLEN),
+ STATUS='UNKNOWN',FORM='UNFORMATTED')
REWIND 10
C OPEN(UNIT=9,FILE=GETNAM('FOR009'),
C + STATUS='UNKNOWN',FORM='UNFORMATTED')
C REWIND 9
C OPEN(UNIT=10,FILE=GETNAM('FOR010'),
C + STATUS='UNKNOWN',FORM='UNFORMATTED')
C REWIND 106-12. Edit pathk.f. Insert the following code block at the end of the original variable declaration block (after the line 27):
CHARACTER INF*80 ,OUTF*80,RESF*80,DENF*80,LOGF*80,ARCF*80,
+ GPTF*80,SYBF*80,ERR0*80,ERR1*80
COMMON /DECKS/ INF,OUTF,RESF,DENF,LOGF,ARCF,GPTF,SYBF,ERR0,ERR1
integer ARCLENAnd change the lines 74:
OPEN(UNIT=12,FILE=GETNAM('FOR012'),STATUS='UNKNOWN')to
IF(len_trim(ARCF)==0) THEN
ARCF='FOR012'
ENDIF
ARCLEN=len_trim(ARCF)
OPEN(UNIT=12,FILE=ARCF(1:ARCLEN),STATUS='UNKNOWN')
C OPEN(UNIT=12,FILE=GETNAM('FOR012'),STATUS='UNKNOWN')6-13. Edit powsav.f. Change the lines 39-44 (OPEN and REWIND statements at the end of the original variable declaration block):
OPEN(UNIT=9,FILE=GETNAM('FOR009'),
+ STATUS='UNKNOWN',FORM='UNFORMATTED')
REWIND 9
OPEN(UNIT=10,FILE=GETNAM('FOR010'),
+ STATUS='UNKNOWN',FORM='UNFORMATTED')
REWIND 10to
CHARACTER INF*80 ,OUTF*80,RESF*80,DENF*80,LOGF*80,ARCF*80,
+ GPTF*80,SYBF*80,ERR0*80,ERR1*80
COMMON /DECKS/ INF,OUTF,RESF,DENF,LOGF,ARCF,GPTF,SYBF,ERR0,ERR1
integer RESLEN,DENLEN
IF(len_trim(RESF)==0) THEN
RESF='FOR009'
ENDIF
IF(len_trim(DENF)==0) THEN
DENF='FOR010'
ENDIF
RESLEN=len_trim(RESF)
DENLEN=len_trim(DENF)
OPEN(UNIT=9,FILE=RESF(1:RESLEN),
+ STATUS='UNKNOWN',FORM='UNFORMATTED')
REWIND 9
OPEN(UNIT=10,FILE=DENF(1:DENLEN),
+ STATUS='UNKNOWN',FORM='UNFORMATTED')
REWIND 10
C OPEN(UNIT=9,FILE=GETNAM('FOR009'),
C + STATUS='UNKNOWN',FORM='UNFORMATTED')
C REWIND 9
C OPEN(UNIT=10,FILE=GETNAM('FOR010'),
C + STATUS='UNKNOWN',FORM='UNFORMATTED')
C REWIND 106-14. Edit readmo.f. Insert the following code block at the end of the original variable declaration block (after the line 79):
CHARACTER BANNERSP*80
CHARACTER INF*80 ,OUTF*80,RESF*80,DENF*80,LOGF*80,ARCF*80,
+ GPTF*80,SYBF*80,ERR0*80,ERR1*80
COMMON /DECKS/ INF,OUTF,RESF,DENF,LOGF,ARCF,GPTF,SYBF,ERR0,ERR1
integer LOGLENAnd change the lines 393-397:
IF(INDEX(KEYWRD,'NOLOG').EQ.0)THEN
OPEN(UNIT=11, FORM='FORMATTED', STATUS='UNKNOWN',
+FILE=GETNAM('FOR011'))
CALL WRTTXT(11)
ENDIFto
IF(len_trim(LOGF)==0) THEN
LOGF='FOR11'
ENDIF
LOGLEN=len_trim(LOGF)
IF(INDEX(KEYWRD,'NOLOG').EQ.0)THEN
OPEN(UNIT=11, FORM='FORMATTED', STATUS='UNKNOWN',
+FILE=LOGF(1:LOGLEN))
CALL WRTTXT(11)
ENDIF
C IF(INDEX(KEYWRD,'NOLOG').EQ.0)THEN
C OPEN(UNIT=11, FORM='FORMATTED', STATUS='UNKNOWN',
C +FILE=GETNAM('FOR011'))
C CALL WRTTXT(11)
C ENDIF6-15. Edit writmo.f. Insert the following code block at the end of the original variable declaration block (after the line 95):
CHARACTER INF*80 ,OUTF*80,RESF*80,DENF*80,LOGF*80,ARCF*80,
+ GPTF*80,SYBF*80,ERR0*80,ERR1*80
COMMON /DECKS/ INF,OUTF,RESF,DENF,LOGF,ARCF,GPTF,SYBF,ERR0,ERR1
integer DENLEN,ARCLEN,SYBLEN
IF(len_trim(DENF)==0) THEN
DENF='FOR010'
ENDIF
IF(len_trim(ARCF)==0) THEN
ARCF='FOR12'
ENDIF
IF(len_trim(SYBF)==0) THEN
SYBF='FOR016'
ENDIF
DENLEN=len_trim(DENF)
ARCLEN=len_trim(ARCF)
SYBLEN=len_trim(SYBF)And then change the lines 307-311:
OPEN(UNIT=16,FILE=GETNAM('FOR016'),STATUS='NEW',ERR=31)
GOTO 32
31 OPEN(UNIT=16,FILE=GETNAM('FOR016'),STATUS='OLD')
WRITE(6,'(A)') 'Error opening SYBYL MOPAC output'
32 CONTINUEto
OPEN(UNIT=16,FILE=SYBF(1:SYBLEN),STATUS='NEW',ERR=31)
GOTO 32
31 OPEN(UNIT=16,FILE=SYBF(1:SYBLEN),STATUS='OLD')
WRITE(6,'(A)') 'Error opening SYBYL MOPAC output'
32 CONTINUE
C OPEN(UNIT=16,FILE=GETNAM('FOR016'),STATUS='NEW',ERR=31)
C GOTO 32
C 31 OPEN(UNIT=16,FILE=GETNAM('FOR016'),STATUS='OLD')
C WRITE(6,'(A)') 'Error opening SYBYL MOPAC output'
C 32 CONTINUEFurthermore change the lines 504-505:
OPEN(UNIT=10,FILE=GETNAM('FOR010'),
+STATUS='UNKNOWN',FORM='UNFORMATTED')to
OPEN(UNIT=10,FILE=DENF(1:DENLEN),
+STATUS='UNKNOWN',FORM='UNFORMATTED')
C OPEN(UNIT=10,FILE=GETNAM('FOR010'),
C +STATUS='UNKNOWN',FORM='UNFORMATTED')Finally change the line 543:
NAMFIL=GETNAM('FOR012')to
NAMFIL=ARCF(1:ARCLEN)
C NAMFIL=GETNAM('FOR012')- Edit the program banner to show "MOPAC 7 SP" instead of "MOPAC 7" in output files.
7.1 In readmo.f, declear new variable of character type "BANNERSP" in the end of the original variable declaration block (after the line 79).
CHARACTER BANNERSP*80Insert the following lines which displays patching information between the line 224 (WRITE(6,'(A)')BANNER) VERSON, IDATE) and the line 225 (C).
BANNERSP=' *************** PATCHED BY SERGE '//
1 'PACHKOVSKY AND AOYAMA IWAO ********************'
WRITE(6,'(A)')BANNERSPAnd then edit the lines 235-6. Change the bellow two lines
WRITE(6,'('' *'',10X,''MOPAC: VERSION '',F5.2,
115X,''CALC''''D. '',A)') VERSON, IDATEto the bellow four lines:
C WRITE(6,'('' *'',10X,''MOPAC: VERSION '',F5.2,
C 115X,''CALC''''D. '',A)') VERSON, IDATE
WRITE(6,'('' *'',10X,''MOPAC: VERSION '',F5.0," SP "
111X,''CALC''''D. '',A)') VERSON, IDATE7-2. Edit writmo.f. Change the line 135:
WRITE(6,'(55X,''VERSION '',F5.2)')VERSONto
C WRITE(6,'(55X,''VERSION '',F5.2)')VERSON
WRITE(6,'(55X,''VERSION '',F5.0, " SP")')VERSONIn addition, change the line 567:
WRITE(IWRITE,'(60X,''VERSION '',F5.2)')VERSONto
C WRITE(IWRITE,'(60X,''VERSION '',F5.2)')VERSON
WRITE(IWRITE,'(60X,''VERSION '',F5.0," SP")')VERSON- Rename "the original" Makefile to Makefile.old or remove it. To make with Mingw make and gfortran, use the following new Makefile:
TARGET = mop7sp.exe
FC = gfortran
RM = rm
FFLAGS = -g -O2 -std=legacy -fno-automatic
SRC = $(wildcard *.f)
OBJ = $(SRC:.f=.o)
.SUFFIXES: f. .o
.f.o:
$(FC) -c $(FFLAGS) $<
.PHONY: all
all: $(TARGET)
$(TARGET): $(OBJ)
$(FC) -o $(TARGET) $^
.PHONY: clean
clean:
-$(RM) $(TARGET)
-$(RM) $(OBJ)- Launch Windows command prompt. Change the current directory to the directry which contains sources and Makefile. Execute "make" to build an executable.
make
- Prepare your input file. An input file is a simple text file. The first line is the list of keyword to specify the calculation type. The second and third lines are the title and other information for notes. The fourth line and below lines are the definition of the internal coordinate (z-matix) or the Cartesian coordinate of the molecule (the last line must be blank to terminate the geometry definition). For detail, refer to the mopac 7 manual (mopac.pdf) packed in the mop7sp.zip package or many descriptive web pages. It is convenient to use a GUI application such as Avogadro or OpenBabel GUI for building z-matrix or input.
Instead of preparing an input for yourself, you can use MoCalc2012 with mop7sp.exe. - Copy your input file to the directory with mop7sp.exe. Launch Windows command prompt and change the current directory to the directory with mop7sp.exe. Execute the following command on the command prompt:
mop7sp.exe YourInputFileName
Wait until finishing the calculation (from a second to several minutes dependent on the input). Output files (see the bellow Appendix) are generated in the current directory. Alternatively you can execute it by dragging and dropping an input file on the mop7sp.exe icon.
1．Methanol in water example is shown in COSMO Validation web page in openmopac.net . Let's execute the calculation example. The input is:
debug eps=78.4 precise am1 1scf
Methanol
O 0.00000000 +0 0.0000000 +0 0.0000000 +0
C 1.41376397 +1 0.0000000 +0 0.0000000 +0 1 0 0
H 1.11883250 +1 105.4100509 +1 0.0000000 +0 2 1 0
H 1.11822538 +1 110.6169278 +1 119.0723551 +1 2 1 3
H 1.11822266 +1 110.6330403 +1 -119.0633582 +1 2 1 3
H 0.96604061 +1 107.1304037 +1 179.7291695 +1 1 2 3
"Debug" keyword is required for COSMO calculation with mop7sp.exe. A part of the calculation result is:
FINAL HEAT OF FORMATION = -63.76685 KCAL
TOTAL ENERGY = -504.29643 EV
ELECTRONIC ENERGY = -374.69780 EV
CORE-CORE REPULSION = -129.59863 EV
DIELECTRIC ENERGY = -0.34860 EV
Compare this with the validated result shown in COSMO Validation web page:
FINAL HEAT OF FORMATION = -60.791xx KCAL
TOTAL ENERGY = -504.1678x EV
ELECTRONIC ENERGY = -439.6257x EV POINT GROUP: Cs
CORE-CORE REPULSION = -64.5421x EV
DIELECTRIC ENERGY = -0.1821x EV
| file name | description | extension |
|---|---|---|
| FOR005 | input file | .dat |
| FOR006 | output file | .out |
| FOR009 | restart file | .res |
| FOR010 | density matrix file | .den |
| FOR011 | log file | .log |
| FOR012 | archive or summary file | .arc |
| FOR013 | graphic file | .gpt |
| FOR016 | SYBYL file | .syb |