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QCMP072. POLYATOM: System of Programs for
Quantitative Theoretical Chemistry
(Version 2.0)
by D. B. Neumann, National Bureau of
Standards, Washington, D.C. 20234; H. Basch,
Scientific Laboratory, Ford Motor Company,
Dearborn, Michigan 48181; R. L. Kornegay and
L. C. Snyder, Bell Laboratories, Murray Hill,
New Jersey 07974; J. W. Moskowitz and C.
Hornback, New York University, Washington
Square College, New York, New York 10003; and
S. P. Liebman, Department of Chemistry,
University of Pennsylvania, University Park,
Pennsylvania 16802
Converted by Phillip B. Keegstra, Department of Physics, Calvin College, Grand Rapids, Michigan 49506 This system is a conversion of QCPE 199. The following modules are included in this implementation: PA10 - Symmetry analysis (new module) PA20A - One-electron labels (from QCMP006) PA20B - Two-electron labels (from QCMP006) PA25 - Symmetry adaptation (from QCPE 199) PA30A - One-electron integrals (from QCMP006) PA30B - Two-electron integrals (from QCMP006) PA40 - Closed-shell Hartree-Fock SCF (from QCMP006) PA43 - Unrestricted Hartree-Fock SCF (from QCPE 199) PA58A - Scattering factors (new module) PA59 - Mulliken population analysis (from QCPE 199) PA60 - One-electron properties (from QCPE 199) Both open- and closed-shell systems can be handled.The POLYATOM system has been written to make quantitative wave mechanical descriptions of molecules. These programs employ a Gaussian basis set to compute single determinant SCF wavefunctions and their corresponding properties in an a priori style which includes all electrons and computes all integrals. The documentation describes the basic philosophy and structure of POLYATOM and includes an account of most of the subroutines while also including several examples. Executables are included with the package. They have been compiled to run on an IBM-PC with a math-coprocessor. Failing this, the program can be recompiled using Microsoft FORTRAN (v. 4.0 or later). Microsoft FORTRAN (v. 4.0 or later) Lines of Code: 20,000 |