Size Consistent Excited States via Algorithmic Transformations between Variational Principles
نویسندگان
چکیده
منابع مشابه
Size-consistent self-consistent configuration interaction from a complete active space: Excited states
The self-consistent size consistent on a complete active space singly and doubly configuration interaction ~SC!CAS-SDCI method is applied to excited states. The (SC) correction is performed on a closed shell state, and the excited states are obtained by diagonalization of the dressed matrix. A theoretical justification of the transferability of the improvement concerning the dressing state to a...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2017
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.7b00923