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QCMP021. Computational Utilities Package
by John J. Hauser, Department of Chemistry,
University of Akron, Akron, Ohio 44325
This package of programs consists of the following individual pieces: 1. HUCKEL87 2. INT2CART 3. MM2CNDO 4. STDGEOM 5. MMPLOT87 6. MOUSDRAW HUCKEL87 is a standard HMO program based on the FORTRAN program by Lowe. Several modifications have been made, including the addition of the Van Catledge heteroatomic h, k and free-valence parameters. INT2CART is a translation of the subroutine GMETRY from MOPAC (QCPE 455) which permits the user either to generate an initial MNDO geometry or to examine an existing one. MM2CNDO creates a CNINDO input file from an MM2 output file (MM2TX.LIS) as generated by the Serena Software program MMPM. STDGEOM converts a CNINDO input file into a "standard" input file in which any three user-designated atoms are placed in the x-y plane. MMPLOT87 is a versatile plotting package which is intended to let the user examine his MNDO geometry, for example, as well as to carry out several typical graphics activities on the data. MOUSDRAW allows the user to draw a molecule on the screen using a two- or three-button mouse and to create from the drawing the input files for either STRP (QCPE 512-type program) or HUCKEL87. IBM BASIC Lines of Code: 6200 |