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QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section11
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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
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