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QCMP061. GAUSSIAN 70 (IBM-PC/AT Version)
by J. A. Pople et al., Department of
Chelmistry, Carnegie-Mellon University,
Pittsburgh, Pennsylvania 15213
Adapted by W.J.E. Parr, AKZO Chemicals Inc.,
8401 West 47th Street, McCook, Illinois 60525
This program is a direct adaptation of QCPE
236 which is a GTO-based Ab Initio system for
calculating electronic energy of a given
structure. GAUSSIAN 70 uses only s and p
orbitals and has no geometry optimization or
post-Hartree-Fock capabilities.
GAUSSIAN 70 performs Ab Initio molecular-
orbital calculations at the minimal basis
STO-nG or split basis n-31G levels. The
program set consists of the following:
G70DATA builds afile called
G70FILE5.DAT on disk which will
contain the input data required for
G70; this file is generated by
interaction with the display and
keyboard.
G70DATCH reads the file made by G70DATA,
interprets the data, and calculates
the atomiccoordinates plus
interatomic distances. The file is
also printed as card images. This
program is intended for optional use
after running G70DATA and before
running G70 in order to satisfy
oneself that the specified run
parameters and geometry are correct,
thus preventing time-wasting errors.
G70 is the IBM-PC version of QCPE 236.
It will take the data from the disk
file G70FILE5.DAT generated by use of
G70DATA (or a text editor) and
perform an Ab Initio calculation at
the STO-nG or n-31G basis-set level.
Printer output is sent to the disk
file G70FILE6.DAT for later printing,
perhaps by G70PRINT. Progress is
also monitored during execution on
the display screen.
G70PRINT is a simple program to print the
file G70FILE6.DAT created by G70. It
will intercept the carriage control
characters within that file and thus
ensure correct print format.
Microsoft FORTRAN (v. 4.0 or later)
Lines of Code: 15,851
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