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QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section11
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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
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