Description * Copyright (C) 1997-2010 Jacek Kobus* * This program is free software; you can redistribute it and/or modify * it under the terms of the GNU General Public License version 2 as * published by the Free Software Foundation. * * ### prepGauss ### This routine reads the output from the GAUSSSIAN94/98 program (gaussian.out and gaussian.pun files) to determine parameters of the basis functions (n, l, m, exponents) and coefficients of molecular orbitals. The basis can contain functions defined on centres A and B and also at the bond centre.
Source file: prepGauss.f
I/O Operations: Unit ID Unit No Access Form Operation 7 SEQ FMTD OR * SEQ FMTD W 7 C Operation codes A=rewind,B=backspace,C=close,E=endfile I=inquire,O=open,R=read,W=write
Intrinsic Functions Called DOUBLE PRECISION DBLE GENERIC*8 ABS, SQRT
External Functions and Subroutines Called REAL*8 FACTOR, FACTOR2 SUBROUTINE REXPONENTS
Parameter Variables Used INTEGER MAXBASIS (MAXBASIS = 650)
Local Variables (+ indicates altered content) CHARACTER*46 +MATCHSTR INTEGER +I, +IB, +IBC, +IBP INTEGER +ICENT, +ICOUNT, +IFBO, +IFBORD(60) INTEGER +IFDORD(60), +ILINES, +IORB INTEGER +IPBASIS, +IPRINT0, +IPRINT1, +IPRINT2 INTEGER ISTOP, +L1, +M1, +M1ABS INTEGER +N1PRIM, +N2PRIM, +N3PRIM, +NEXPON INTEGER +NFBORB REAL*8 +CCOEFF(MAXBASIS), +D1 REAL*8 +EXCOEFF(0:60,0:MAXBASIS), +OE REAL*8 +SYMTHRESH
Referenced Common Block Variables (+ indicates altered content) CONFIG INTEGER NORB CONSFP REAL*8 PII DEBUG INTEGER IDBG(1000) GAUSS20 INTEGER +ICGAU(650) GAUSS20 INTEGER LPRIM(650) GAUSS20 INTEGER MPRIM(650) GAUSS20 INTEGER +NPBASIS GAUSS20 REAL*8 +FNGAU2(650) GAUSS20 REAL*8 +PRIMCOEF(60,650) GAUSS20 REAL*8 PRIMEXP(650) GAUSS20 REAL*8 +SHNGAU(650) GAUSS21 INTEGER IXREF(650) GAUSS21 REAL*8 COEFF(650) ORBIT INTEGER MM(60)