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QCPE

THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

QCPE
Main / Catalog / Section04


333. CNDUV99: Computation of Electronic Transitions SCF-CNDO-CI Method Including Singly and Doubly Excited Configurations

by H. Baumann, Laboratory for Organic Chemistry, ETH, ZO(u,,)rich, Switzerland

CNDUV99 computes the electronic transitions of molecules, which may contain nuclei of hydrogen, lithium, beryllium, boron, carbon, nitrogen, oxygen, fluorine, potassium, magnesium, aluminum, silicon, sulphur, phosphorous, and chlorine. The SCF-CNDO-CI approach by Pople and Segal is used. In principle only, the Cartesian coordinates are required as input data.

FORTRAN IV (CDC) Lines of Code: 2132 Recommended Citation: H. Baumann, QCPE 11, 333 (1977).


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