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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 |