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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 |