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485. GEOMO: A System of Programs for the Quantitative
Determination of Molecular Geometries and Molecular
Orbitals (CDC Version)
by D. Rinaldi, Laboratoire de Chimie Thorique,
Universit de Nancy, Nancy, France
Converted by R. Voets and J. P. Franois, Department of
Chemistry, Limburgs Universitair Centrum, B-3610
Diepenbeek, Belgium
The purpose of this program is the simultaneous
determination of the relative position of the atoms in
a molecule corresponding to a minimum of energy and the
molecular orbitals (open- and closed-shells) using a
Slater AO basis and the CNDO, INDO or MINDO
assumptions.
This system can be used for the elements with atomic
numbers from 1 (hydrogen) to 54 (xenon).
The optimization of the molecular geometry uses the
procedure proposed by Davidon and modified by A.
Murtagh and A. Fletcher. This program actually
contains three different minimization options
identified as the Murtagh or Fletcher or Rinaldi
procedures.
The variations of the total energy with the atomic
coordinates of the molecule are calculated analytically
from the derivatives of the two-center integrals
occurring in the semi-empirical SCF methods.
FORTRAN 5 (CDC)
Lines of Code: 7975
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