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QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section11
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QCMP052. CONFI: Geometries of C-H Molecules
by S. Sharafi-Ozeri and K. A. Muszkat,
Department of Structural Chemistry, Weizmann
Institute of Science, Rehovot, Israel.
Converted by K. J. Tupper, QCPE
A direct conversion of QCPE 334, this program
is intended as a source of approximate
molecular geometry data for C-H medium- and
large-size molecules for, e.g., MO work. The
energy contributions minimized include only
strain terms and non-bonded interactions.
Minimization is by steepest descent method.
Energy derivatives with respect to Cartesian
coordinates are calculated in an explicit
way. The program has been described briefly
in J. Am. Chem. Soc., 95, 6177 (1973).
Limited use of symmetry is incorporated, but
it results in lowered efficiency. The
present version is for molecules containing
up to 60 atoms. The program can be easily
expanded to accommodate large molecules.
A full description is provided in the COMMENT
cards. Input cards for four test examples
are provided.
FORTRAN 77 (Microsoft 3.31)
Lines of Code: 850
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