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376. SPINCIP: SCF-MO-CI Program
by J. F. Gouyet, Laboratoire de Physique de la Matière Condensée, École Polytechnique, 91128 Palaiseau Cedex, France; M. T. Prat, Laboratorie de Mathématique Appliquée, École Polytechnique, 91128 Palaiseau Cedex, France; and B. Huron, Département de Physique Stellaire, Observatoire de Meudon, 92, France The SPINCIP program is designed to do molecular excited-state calculations in spin-adapted subspaces and with Abelian point group symmetry. It uses an iterative configuration interaction (CIPSI) described in B. Huron, J. P. Malrieu and P. Rancurel, J. Chem. Phys., 58, 5745 (1973). The most important and new aspect of SPINCIP concerns the spin symmetry, i.e., the spin diagrams which appear in matrix elements of mono- and bielectronic operators are built using the occupation branching number representation. This method is described in J. F. Gouyet, Phys. Rev. A2, 139, 1286 (1970); Rev. Mex. FO(i,½)sica, 1, 26 (1977); and "États propres du spins, méthodes diagrammatiques et traitement par perturbation des systèmes polyélectroniques," Thèse Paris VI (1971). See also, J. F. Gouyet, T. H. Seligman and R. Schranner, J. Phys. A3, 285, (1975). Associated with the basic program is a program DIAGENE written by J F. Gouyet and M. T. Prat (Dec. 1971) which creates all the spin diagrams. DIAGENE is written for any spin multiplicities up to eight open-shell configurations. As delivered by QCPE, the SPINCIP system can handle every multiplicity up to septuplets, but has currently been used only on singlets, doublets and triplets. FORTRAN VI (IBM 370) Lines of Code: 4626 Recommended Citation: J. F. Gouyet et al., QCPE 11, 376 (1979). |