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334. CONFI:FORTRAN IV Program for Non-Quantum
Mechanical Computation of Approximate Minimum Energy
Geometry, Geometry Optimization, and for Obtaining
Geometries Subjected to External Constraints
by S. Sharafi-Ozeri and K. A. Muszkat, Department of Structural Chemistry, Wiezmann Institute of Science, Rehovot, Israel This program is intended as a source of approximate molecular geometry data for C-H medium- and large-size molecules, 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. CONFI has been described briefly in J. Am. Chem. Soc., 95, 6177 (1973) and has been applied in numerous MO studies, for example, in J. C. S. Faraday Trans. II, 71, 1529 (1975). Limited use of symmetry is incorporated but results in lowered efficiency. The present version is for molecules containing up to 60 atoms. The program can be easily expanded to accommodate larger molecules. Input description is provided in the COMMENT cards. Input for four test examples is provided. FORTRAN IV (IBM 370/165) Lines of Code: 984 Recommended Citation: S. Sharafi-Ozeri and K. A. Muszkat, QCPE 11, 334 (1977). |