✦ LIBER ✦

An efficient method for large scale configuration interaction calculations

✍ Scribed by Gerald A. Segal; Ross W. Wetmore

Publisher: Elsevier Science
Year: 1975
Tongue: English
Weight: 823 KB
Volume: 32
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(75)85239-0

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✦ Synopsis

An efficierit method of hkndlioglargc scale confguation interaction calculations is developed and-applied to the : fi2O.moiewIe as a test casti: The method, which is based upon matrix partitioning, is shown to be &pable of calculating "2 'Bt s~ctrum of H20 to ti accuracy level of 0.1 eV for each state with ve& mode& comp&atio+ effort.

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