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In this paper we present the results of a theoretical study on the electronic structure and the photophysics of low-lying singlet and triplet states of 4H-pyran-4-thione. In a first step, Russel-Saunders coupled wavefunctions and spin-independent properties were determined by means of a recently proposed combination of density functional theory and multi-reference configuration interaction methods...
An implementation and applications of an approximate fourth-order multi-reference Møller–Plesset theory restricted to single and double excitations (MR-MP4(SD)) are presented. The results for small full CI benchmark systems indicate a substantial improvement compared to MR-MP2 and MR-MP3 treatments. For larger molecules we propose a configuration selection procedure to keep the size of the expansion...
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