Abstract
To make the semiempirical MNDOC—CI method applicable to photochemical reactions, various criteria for selecting configurations are tested in order to truncate the CI space in such a way, that potential energy surfaces of states of different symmetry and multiplicity can be described adequately using a fixed maximum number of configurations (limit ca. 100–200) and taking care of the fact, that the number of singly and doubly excited configurations is different for different states. Reliable results for the relative energies of excited states are obtained, if the same set of excitation indices is used for all states under consideration and if these indices are chosen such that the maximum number of resulting configurations is close to the limit. Applications to the α-cleavage reaction of carbonyl compounds demonstrate the usefulness of the MNDOC—CI method for treating photochemical problems.
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