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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 |