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QCPE

THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

QCPE
Main / Catalog / Section11


QCMP062. CNDUV99 Package: Computation of Electronic Transitions by the SCF-CNDO-CI Method Including Singly and Doubly Excited Configurations by H. Baumann, Laboratorium für Organische Chemie derEidgenössiche Technische Hochschule, Universitätstrasse 16, CH-8092 Zürich, Switzerland and by Giuseppe Buemi, DipartimentodiScienzeChimiche, UniversitO(a,`) di Catania, Viale A. Doria 6, I-95125 Catania, Italia

This offering actually consists of two separate programs, CN90AT and CN135AT. CN90AT is for systems with up to 90 valence orbitals; CN135AT is for systems with 135 valence orbitals.

These programs are a conversion of QCPE 333 (CNDUV99) and are parameterized for H, Li, Be, B, C, N, O, F, K, Mg, Al, Si, S, P and Cl.

CN90AT has as its size restrictions 50 atoms, 90 orbitals and 90 singly and doubly excited configurations. CN135AT can handle 60 atoms, 135 orbitals and 126 singly and doubly excited configurations.

Microsoft FORTRAN (v. 2 or later) for CN90AT IBM Professional FORTRAN for CN135AT Lines of Code: 4562


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