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539. AMPAC: IBM 3090 Version (Version 1.0)
by the Dewar Research Group, Chemistry Department, University of Texas, Austin, Texas 78712 Converted by R. Ferren and E. R. Davidson, Department of Chemistry, Indiana University, Bloomington, Indiana 47405 This conversion of QCPE 506 for use on IBM 3090-series computers makes extensive use of the IBM Engineering and Scientific Subroutine Library (ESSL) and offers a limited amount of vectorization. As with QCPE 506, this program offers the MINDO/3, MNDO and AM1 Hamiltonians, as well as 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. Available at the AM1 level are the parameters for Cn, N, O, H. Fl, Cl, Br, and I. FORTRAN (IBM 3090 w/ Vector Compiler) Lines of Code: 25,000 |