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584. GEOMOS: Semi-Empirical SCF System for Dealing
with Solvent Effects and Solid Surface Adsorption and
GMHELP: Program to Create Input Files for GEOMOS
by (GEOMOS) D. Rinaldi, P. E. Hoggan and A. Cartier and
(GHELP) A. Cartier, Laboratoire de Chimie
ThO(e,+)orique (U.A.C.N.R.S.no.510),
UniversitO(e,+) de Nancy I, Domaine Universitaire
Victor-Grignard, B.P. 239, 54506 Vandoeuvre-les Nancy
Cedex, France
GEOMOS
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 (for open and closed shells) using a
Slater AO basis and the CNDO, INDO, MINDO, MNDO or AM1
assumptions. It 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.
Variations of 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.
In addition, it allows the simulation of a solvent
effect as well as the computation of a large number of
physicochemical properties of the ground and excited
states.
GMHELP
The purpose of this program is the creation of a data
file containing all the information needed by GEOMOS,
i.e., semi-empiricalmethod used, geometry
optimization, physical properties computed, bases of
atomic orbitals, solvent effect, interaction with a
planar surface, as well as initial coordinates of the
atoms.
For each question, GMHELP gives a set of possible
answers and guides the choice of any user who can type
"?".
The compatibility between the semi-empirical method
used and the physical properties requested is tested,
and the user can change his requirements at any state
of the "conversation" to take the program's
recommendations into account.
Concerning the geometric data, values which seem
obvious are highlighted, and the user can change them
then. Data are entered unformatted, and GMHELP puts
them in the appropriate format for GEOMOS.
FORTRAN 77 (IBM 6150)
Lines of Code: 53,520
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