|
199. POLYATOM (Version 2): System of Programs for
Quantitative Theoretical Chemistry
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
The POLYATOM system of computer programs 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 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 (Version 2). It
includes an account of most of the subroutines and
several examples of applications giving input and
output for the programs.
FORTRAN IV (with auxiliary routines in Assembly
language for the GE 635 and the CDC 6600)
Lines of Code: 19,858
Recommended Citation: D. B. Neumann et al., QCPE 11,
199 (1971).
|
