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Using full-CI algorithms in Bethe-Goldstone-type expansions of the correlation energy

✍ Scribed by Àngels Povill; Jaime Rubio

Book ID: 101252994
Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 161 KB
Volume: 61
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1997)61:1<35::aid-qua4>3.0.co;2-5

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✦ Synopsis

In the early 1960s, Nesbet proposed to develop correlation energy in terms of two-, three-, four-, etc., electron contributions. This expansion was, in principle, applicable to a large number of electrons without a size-extensivity error. The now available full-CI algorithms may be used to obtain those expansions in terms of either occupied spin᎐orbitals or, more efficiently, in terms of sets of occupied or virtual molecular orbitals. Tests on the NH molecule with a DZP basis-set problem show the slow 3 convergence of this approach.

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