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CCENERGY.CLIST
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CCENERGY.CLIST
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PROC 2 MOL TYPE PSIOWN(0) LDPRFX(0) TPA(0) +
TDE(0) T30(0) T69(0) T81(0) +
SN2(0) SN4(0) S69(0) S81(0) +
SIZE(SMALL) MAXCOR(0) ES(NO)
CONTROL MSG LIST NOF
/* TYPE = CCSD OR SDT1
/* SN2 = THE NUMBER OF TRACKS NEEDED TO HOLD O(N**2) DATA
/* SN4 = THE NUMBER OF TRACKS NEEDED TO HOLD O(N**4) DATA
/* S69 = THE SIZE OF THE CC SINGLES AND DOUBLES COEFFICIENTS, O(N**4)
/* S81 = THE SIZE OF THE CC T1 O(N**6) (ONLY FOR SDT1 TYPE CALC)
/* T30 = THE TYPE OF FILE THAT FILE30 IS (NEEDED TO DETERMINE ITS NAME)
/* T69 = THE TYPE OF FILE THAT FILE69 IS (CCSD COEFFICIENTS)
/* T81 = THE TYPE OF FILE THAT FILE81 IS (T1 COEFFICIENTS)
/* TPA = THE TYPE USED FOR FILES THAT ARE PASSED BETWEEN JOBS,
/* THIS SHOULD BE SHRT IF YOU WANT TO RESTART AT ANY POINT,
/* OTHERWISE IT SHOULD BE WORK OR ES.
/* TDE = THE TYPE USED FOR FILES THAT ARE DELETED BY THE PROGRAMS THAT
/* CREATES THEM, SHOULD BE WORK OR ES.
/*
/* NOTE: EXACT SIZES OF THE FILES ARE NOT KNOWN BEFORE THE CALCULATION
/* IS RUN; HENCE, ALL SIZE ESTIMATES ARE VERY ROUGH.
/* SOMETIMES TRIAL AND ERROR MAY BE NECESSARY.
IF &PSIOWN EQ 0 THEN SET &PSIOWN = #ZA0BF9.
IF &LDPRFX EQ 0 THEN SET &LDPRFX = PSI.
SET &CLIST = &PSIOWN.PSI.CLIST
IF &TYPE NE CCSD && &TYPE NE SDT1 THEN DO
WRITE CCENERGY: UNKNOWN &&TYPE=&TYPE (MUST BE CCSD OR SDT1)
EXIT CODE(877)
END
IF &SIZE EQ SET THEN SET &SIZE = SIZESET
IF &SIZE EQ T THEN SET &SIZE = TINY
IF &SIZE EQ S THEN SET &SIZE = SMALL
IF &SIZE EQ M THEN SET &SIZE = MEDIUM
IF &SIZE EQ L THEN SET &SIZE = LARGE
IF &SIZE EQ X THEN SET &SIZE = XLARGE
IF &SIZE EQ U THEN SET &SIZE = ULTRA
IF &SIZE EQ TINY THEN DO
IF &SN2 EQ 0 THEN SET &SN2 = 5
/* SN4 SHOULD BE AT LEAST 50 FOR NCCSRT
IF &SN4 EQ 0 THEN SET &SN4 = 50
IF &S69 EQ 0 THEN SET &S69 = 10
IF &S81 EQ 0 && &TYPE = CCSD THEN SET &S81 = 1
IF &S81 EQ 0 && &TYPE = SDT1 THEN SET &S81 = 40
IF &T30 EQ 0 THEN SET &T30 = SAVE
IF &T69 EQ 0 THEN SET &T69 = SHRT
IF &T81 EQ 0 THEN SET &T81 = SHRT
IF &TPA EQ 0 THEN SET &TPA = WORK
IF &TDE EQ 0 THEN SET &TDE = WORK
SET &SIZE = SET
END
IF &SIZE EQ SMALL THEN DO
IF &SN2 EQ 0 THEN SET &SN2 = 40
IF &SN4 EQ 0 THEN SET &SN4 = 400
IF &S69 EQ 0 THEN SET &S69 = 200
IF &S81 EQ 0 && &TYPE = CCSD THEN SET &S81 = 1
IF &S81 EQ 0 && &TYPE = SDT1 THEN SET &S81 = 400
IF &T30 EQ 0 THEN SET &T30 = SAVE
IF &T69 EQ 0 THEN SET &T69 = SHRT
IF &T81 EQ 0 THEN SET &T81 = SHRT
IF &TPA EQ 0 THEN SET &TPA = WORK
IF &TDE EQ 0 THEN SET &TDE = WORK
SET &SIZE = SET
END
IF &SIZE EQ MEDIUM THEN DO
IF &SN2 EQ 0 THEN SET &SN2 = 100
IF &SN4 EQ 0 THEN SET &SN4 = 1000
IF &S69 EQ 0 THEN SET &S69 = 500
IF &S81 EQ 0 && &TYPE = CCSD THEN SET &S81 = 1
IF &S81 EQ 0 && &TYPE = SDT1 THEN SET &S81 = 1000
IF &T30 EQ 0 THEN SET &T30 = SAVE
IF &T69 EQ 0 THEN SET &T69 = SHRT
IF &T81 EQ 0 THEN SET &T81 = SHRT
IF &TPA EQ 0 THEN SET &TPA = WORK
IF &TDE EQ 0 THEN SET &TDE = WORK
SET &SIZE = SET
END
IF &SIZE EQ LARGE THEN DO
IF &SN2 EQ 0 THEN SET &SN2 = 200
IF &SN4 EQ 0 THEN SET &SN4 = 6000
IF &S69 EQ 0 THEN SET &S69 = 3000
IF &S81 EQ 0 && &TYPE = CCSD THEN SET &S81 = 1
IF &S81 EQ 0 && &TYPE = SDT1 THEN SET &S81 = 8000
IF &T30 EQ 0 THEN SET &T30 = SAVE
IF &T69 EQ 0 THEN SET &T69 = SHRT
IF &T81 EQ 0 THEN SET &T81 = WORK
IF &TPA EQ 0 THEN SET &TPA = WORK
IF &TDE EQ 0 THEN SET &TDE = WORK
SET &SIZE = SET
END
IF &SIZE EQ ULTRA THEN DO
IF &SN2 EQ 0 THEN SET &SN2 = 1000
IF &SN4 EQ 0 THEN SET &SN4 = 20000
IF &S69 EQ 0 THEN SET &S69 = 10000
IF &S81 EQ 0 && &TYPE = CCSD THEN SET &S81 = 1
IF &S81 EQ 0 && &TYPE = SDT1 THEN SET &S81 = 60000
IF &T30 EQ 0 THEN SET &T30 = SAVE
IF &T69 EQ 0 THEN SET &T69 = SHRT
IF &T81 EQ 0 THEN SET &T81 = WORK
IF &TPA EQ 0 THEN SET &TPA = WORK
IF &TDE EQ 0 THEN SET &TDE = WORK
SET &SIZE = SET
END
IF &SIZE ^= SET THEN DO
WRITE CCENERGY: INVALID &&SIZE=&SIZE
EXIT CODE(877)
END
IF &ES EQ YES | &ES EQ Y THEN DO
IF &TPA EQ WORK | &TPA EQ PRLWORK THEN SET &TPA = ES
IF &TDE EQ WORK | &TDE EQ PRLWORK THEN SET &TDE = ES
END
EXEC &CLIST:INTS '&MOL,T30(&T30),T34(&TPA),S34(&SN4),+
PSIOWN(&PSIOWN),LDPRFX(&LDPRFX),+
MAXCOR(&MAXCOR)'
IF &LASTCC NE 0 THEN EXIT CODE(&LASTCC)
EXEC &CLIST:SCFTFK '&MOL,T30(&T30),T34(&TPA),T47(&TPA),T49(&TPA),+
T92(&TDE),S47(&SN2),S49(&SN2),S92(&SN4),+
PSIOWN(&PSIOWN),LDPRFX(&LDPRFX),+
MAXCOR(&MAXCOR)'
IF &LASTCC NE 0 THEN EXIT CODE(&LASTCC)
EXEC &CLIST:CCTRANS '&MOL,T30(&T30),T34(&TPA),T67(&TPA),+
T71(&TDE),T72(&TDE),T77(&TDE),T78(&TPA),+
S67(&SN2),S77(&SN4),S78(&SN4),+
PSIOWN(&PSIOWN),LDPRFX(&LDPRFX),+
MAXCOR(&MAXCOR)'
IF &LASTCC NE 0 THEN EXIT CODE(&LASTCC)
EXEC &CLIST:NCCSRT '&MOL,T30(&T30),T78(&TPA),T60(&TPA),+
S60(&EVAL(&SN4/4)),+
PSIOWN(&PSIOWN),LDPRFX(&LDPRFX),+
MAXCOR(&MAXCOR)'
IF &LASTCC NE 0 THEN EXIT CODE(&LASTCC)
EXEC &CLIST:NCC9 '&MOL,T30(&T30),T60(&TPA),T78(&TPA),T81(&T81),+
T91(&TDE),+
S69(&S69),S81(&S81),+
PSIOWN(&PSIOWN),LDPRFX(&LDPRFX),+
MAXCOR(&MAXCOR)'
IF &LASTCC NE 0 THEN EXIT CODE(&LASTCC)
EXIT CODE(0)