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622. SCRFPAC: A Self-Consistent Reaction Field Package
by D. Rinaldi, Laboratoire de Chimie Théorique de Nancy
I, Vandoeuvre-les-Nancy, France, and R. R. Pappalardo,
Departamento de Química Física de Sevilla, Sevilla,
Spain
This program evaluates, in an SCF calculation, the
dielectric solvent effect by using a multipolar
expansion of the interaction energy. It also performs
derivatives with respect to the Cartesian coordinates
of the free energy to obtain the gradient energy
involved in optimization of the molecular geometry.
The basic procedure and the algorithm used have been
previously reported [1-4]. Some examples of the
applications using this model can be found elsewhere
[1,4,5].
This set of programs is coded in three links which
perform, respectively:
L347:Evaluates the multipole moments to arbitrary
order.This algorithm draws both on the
recurrence relation between Legendre polynomials
and the very simple form of the Cartesian
integrals over a basis of GAUSSIAN functions in
Cartesian coordinates.A highly efficient
evaluation method using the Gauss-Hermite method
allows us to obtain the exact value of the
integrals and their derivatives (coded in the link
L747).
Also, the volume and the shape of the cavity are
defined in this link.
L447:Computes the reaction field factor and its
derivatives with respect to Cartesian coordinates
and cavity parameters. These developments have
been made for both spherical and ellipsoidal
cavities [1,3].
L747:Performs the derivatives with respect to
Cartesian coordinates of the free energy involved
in environment effect using a cavity model [6].
NOTE:This system is entirely in FORTRAN and was
developed to work with the GAUSSIAN 90-Version H
[7] system on a CONVEX computer. It should adapt
readily to other versions of the late GAUSSIAN
systems as well as to other computers.
This system has an extensive directory structure
which essentially limits QCPE to distributing it
on either a DC 6150 or a TK-50 tape cartridge in
TAR format.
__________
References:
1. J. L. Rivail, D. Rinaldi, Chem. Phys., 18, 233
(1976).
2. J. L. Rivail, B. Terryn, J. Chim. Phys., 79, 2
(1982).
3. D. Rinaldi, Comp. & Chem., 6, 155 (1982).
4. D. Rinaldi, M. F. Ruiz-Lopez, J. L. Rivail, J.
Chem. Phys., 78, 834 (1983).
5. (a) J. L. Rivail, B. Terryn, D. Rinaldi, M. F.
Ruiz-Lopez, J. Mol. Struct. (THEOCHEM), 120, 387
(1985).
(b) E. Sanchez Marcos, B. Terryn, J. L. Rivail,
J. Phys. Chems., 89, 4695 (1985).
(c) N. Rguini, D. Rinaldi, J. L. Rivail, J. Mol.
Struct. (THEOCHEM), 166, 319 (1988).
(d) R. R. Pappalardo, E. Sanchez Marcos, M. F.
Ruiz-Lopez, D. Rinaldi, J. L. Rivail, J. Phys. Org.
Chem., 4, 141 (1991).
(e) E. Sanchez Marcos, R. R. Papalardo, D.
Rinaldi, J. Phys. Chem., 95, 8928 (1991).
(f) R. R. Pappalardo, E. Sanchez Marcos, M. F.
Ruiz-Lopez, D. Rinaldi, J. L. Rivail, to be
published.
6. D. Rinaldi, J. L. Rivail, N. Rguini, accepted in
the J. Comp. Chem.
7. GAUSSIAN 90, M. J. Frisch, M. Head-Gordon, G. W.
Trucks, J. B. Foresman, H. B. Schlegel, K.
Raghavachari, M. A. Robb, J. S. Binkley, C. Gonzalez,
D. J. DeFrees, D. J. Fox, R. A. Whiteside, R. Seeger,
C. F. Melius, J. Baker, R. L. Martin, L. R. Kahn,
J.J.P. Stewart, S. Topiol, J. A. Pople, Gausian Inc.,
Pittsburgh, PA., 1990.
Lines of Code: 11,000
FORTRAN 77
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