Variational Localized Active Space Self-Consistent Field Method
نویسندگان
چکیده
منابع مشابه
A quasi-complete active space self-consistent field method
A multi-configuration self-consistent field method is proposed in which a quasi-complete active space, which is the product space of complete active spaces, is used as a variational space. The computational effort for wavefunctions is Ž . significantly reduced compared with the complete active space self-consistent field CAS-SCF method. Efficient formulae with segmented alpha and beta strings a...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2020
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.0c00222