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382. CINDO/SHIFT/UV: Shielding Tensors and Electronic
Transitions Including Excited Configurations
by M. Rajzmann, Groupe d'Activation Molculaire et Atomique, Facult des Sciences St. Jerme, Universit d'Aix Marseille III, 13397 Marseille Cedex 4, France, and P. Franois, Laboratoire de Chimie Thorique, Facult des Sciences Saint Charles, Universit de Provence, 13331 Marseille Cedex 3, France This program is an extension for closed shells of CINDO program QCPE 141. It computes classical shifts and electronic transitions of molecules built of atoms from the first three rows (transition metals included) using CNDO/2 or CNDO/S wave functions. The program is limited to molecules of no more than 35 atoms, 80 valence orbitals of types through 4d. This program also has the capability for including singly excited configurations, but no more than 80 of these can be taken into account in the configuration interaction calculation. FORTRAN IV Lines of Code: 2410 Recommended Citation: M. Rajzmann and P. Franois, QCPE 11, 382 (1979). |