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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). |