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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 |