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527. AMPAC: Austin Method 1 Package (IBM 3090 Version)
(Version 1.0)
by Dewar Research Group, Chemistry Department, University of Texas, Austin, Texas 78712 and James J. P. Stewart, Seiler Research Labs, U.S. Air Force Academy, Colorado Springs, Colorado 80840 Converted by Martin Egger, Institut fr Organische Chemie, Universitt Bern, Freiestrasse 3, CH-3012 Bern, Switzerland This is a direct conversion of QCPE 506 (AMPAC) for use on an IBM 3090 computer. No attempt has been made to vectorize this version. This program implements the AM1, MNDO and MINDO/3 Hamiltonians and offers a full C.I. capability. At the MNDO level, the parameters for H, Be, B, C, N, O. F, Hg, Al, Si, Ge, Sn, Pb, S, Cl, Br and I are available. At the AM1 level, the parameters for C, H, O, N, F. Cl, Br and I are available. IBM FORTRAN Lines of Code: 25,000 |