Quasi diabatic CASSCF state functions |
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| Authors: | MARKUS P. FÜLSCHER LUIS SERRANO-ANDRÉS |
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| Affiliation: | 1. Department of Theoretical Chemistry , Lund University, Chemical Center , POB 124, S-221 00, Lund, Sweden;2. Departamento de Química Física , Instituto de Ciencia Molecular, Universitat de València , Dr. Moliner 50, Burjassot, E-46100, Valencia, Spain |
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| Abstract: | A new method to determine quasi diabatic (QD) CASSCF states is presented. The adiabatic states are subjected to a unitary transformation resulting from diagonalization of a state-selection operator. The latter is constructed from the overlap of the adiabatic states with a suitable set of reference states. The multi-state (MS) CASPT2 method is used to account for the dynamical correlation effects in an approach where the QD-CASSCF wave functions are used as reference states. The procedure is applied to avoided crossings in excited states of BeH, LiO and ozone. The advantages of the proposed formulation are discussed. |
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