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Ab initio valence-electron-only calculations on molecules: Test application to NaCl

✍ Scribed by S.C. Leasure; T.P. Martin; G.G. Balint-Kurti

Publisher: Elsevier Science
Year: 1983
Tongue: English
Weight: 561 KB
Volume: 96
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(83)80729-5

No coin nor oath required. For personal study only.

✦ Synopsis

X new method for perfonntig

valence-electron calculations is applied for the fii time to n molecular s)-stem. The method contains no adjustable parameters and in the limit of a larse basis set converges on the all-electron frozencore results.

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