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A sequential product of geminals and its applications
Author(s) -
Jin B. Y.,
Jiang X. Q.,
Zeng Z. H.,
Sun C. C.,
Coleman A. J.
Publication year - 1988
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560340104
Subject(s) - function (biology) , product (mathematics) , set (abstract data type) , ground state , wave function , point (geometry) , statistical physics , state (computer science) , order (exchange) , chemistry , computational chemistry , physics , atomic physics , algorithm , computer science , mathematics , geometry , finance , evolutionary biology , economics , biology , programming language
In this paper, an SPG function, which is associated with an extreme point of the set of N ‐representable second‐order reduced density matrices, is used to perform the calculation of the ground state energy of LiH with the variation of internuclear separation. The result of our calculation essentially is in accordance with that of AGP function.