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QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section05
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314. SCFMO: PPP-SCF Calculation with CI
by Stephen P. Molnar, ARMCO Steel Corporation,
Middletown, Ohio 45042
This program has been designed to operate in a terminal
environment. It permits the user to do very fast SCF
calculations with full configuration interaction and to
change a very broad spectrum of program parameters at
execution.
On an IBM 370/165, a calculation of benzene with full
configuration interaction required 2 seconds of CPU
time.
The program as delivered is capable of handling 30
atoms without a change of dimension statements. In
order to generalize the program somewhat and make it
available to batch users as well as a limited number of
terminal users, the program has been modified at QCPE.
It should now function either in terminal or batch
environments with a minimum of modification.
FORTRAN IV (CDC MNF compiler)
Lines of Code: 637
Recommended Citation: S. P. Molnar, QCPE 11, 314
(1976).
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