ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Additional Material:
4 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560340104
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