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Low-spin open-shell perturbation theory

✍ Scribed by Jamie S. Andrews; Christopher W. Murray; Nicholas C. Handy

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
575 KB
Volume
201
Category
Article
ISSN
0009-2614

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✦ Synopsis

A perturbation theory appropriate for low-spin open-shell systems introduced by Murray and Davidson is investigated at second order. Matrix formulas are given and applications to NH, OH+, Oz. CH2 and H&O are reported. The results suggest that this perturbation theory is eauivalent in accuracy to those currently in use for closed-shell and high-spin open-shell systems. 'Al DZP -113.893873 'A, TZZP -113.912364 'A" DZP -113.816468 XA" TZZP -113.832506 'A" DZP -113.806347 'A" TZ2P -113.822479 a) Geometries taken from ref. [ 331.

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