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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). |