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QCMP029. CINDO/SHIFT/UV: Shielding Tensors and
Electronic Transitions Including Excited
Configurations
by M. Rajzmann, Groupe d'Activation
Moléculaire et Atomique, Faculté des Sciences
St. Jerôme, Université d'Aix Marseille III,
13397 Marseille Cedex 4, France and P.
François, Laboratoire de Chimie Théorique,
Faculté des Sciences Saint Charles,
Université de Provence, 13331 Marseille Cedex
3, France
Converted by Giuseppe Buemi, Dipartimento de Scienze Chimiche dell'Università di Catania, Viale A. Doria 8, I-95125 Catania, Italia This is a direct conversion of QCPE 382. The executable file is 375292 bytes and is NOT included, as it exceeds the size of the standard 5" diskette. 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 40 atoms, 90 valence orbitals of types through 4d. This program also has the capability for including singly excited configurations, but no more than 90 of these can be taken into account in the configuration interaction calculation. FORTRAN 77 (Microsoft FORTRAN) Lines of Code: 2500 |