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The use of biorthogonal sets in valence bond calculations

✍ Scribed by J.M. Norbeck; R. McWeeny

Publisher: Elsevier Science
Year: 1975
Tongue: English
Weight: 437 KB
Volume: 34
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(75)85256-0

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✦ Synopsis

The "non-orthogontity problem" in vaIenm bond theory is avoided by uing two sets of basis functions, with a bi-orthogor&ty property, together with the method of moments. The basis set Limit is reach4 when all struclures are included, but even trunc=lted sets give good (though not monotonic) convergence. Cillculations are reported for Hz, LiIi, nnd HZ 0.

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