|
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
| 
