Holomorphic Hartree–Fock Theory: An Inherently Multireference Approach
نویسندگان
چکیده
منابع مشابه
Holomorphic Hartree-Fock Theory: An Inherently Multireference Approach.
We investigate the existence of holomorphic Hartree–Fock solutions using a revised SCF algorithm. We use this algorithm to study the Hartree–Fock solutions for H2 and H42+ and report the emergence of holomorphic solutions at points of symmetry breaking. Finally, we find these holomorphic solutions for H4 and use them as a basis for Non-Orthogonal Configuration Interaction at a range of rectangu...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2015
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.5b01005