|
|
QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section05
|
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).
|
Computational Chemistry List --- QCPE Main --- About This Site
|
