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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).
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