EXCITED STATES IN SMALL ORGANIC MOLECULES STUDIED BY CASSCF- AND CI-TYPE WAVE FUNCTIONS
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Date
1984
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Publisher
Ohio State University
Abstract
Results obtained from CASSCF and contracted CI calculations on some excited states of butadiene and formaldehyde will be presented. Special emphasis has been put on the development of atomic basis functions for a proper description of Rydberg states. A new efficient method will be described which computes transition moments between CASSCF wave functions with non-orthogonal molecular orbitals.
Description
Author Institution: Department of Theoretical Chemistry