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Effect of basis-set completeness on the relative importance of triply and quadruply excited configurations in correlation energy calculations

✍ Scribed by Stephen Wilson; Martyn F. Guest

Publisher: Elsevier Science
Year: 1980
Tongue: English
Weight: 468 KB
Volume: 73
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(80)80728-7

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✦ Synopsis

It is demonstrated, using the ground state of the water molecule, that the contribution of triply excited cotiIr;ttioas to electron correlation energies m closed-shell systems IS more sensitive to the degree of compteteness of the basis set than tfie component associated Hnth quadruply excited configurations. The relative importance of the triply excited states increases more rapldly than that of the quadruple excltatlons, as the quality of the basis set is improved.

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