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Application of the direct configuration interaction method to the ground state of O2

✍ Scribed by Ian Ferguson; Nicholas C. Handy

Publisher
Springer
Year
1979
Tongue
English
Weight
490 KB
Volume
53
Category
Article
ISSN
1432-2234

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## Abstract By performing calculations on H~2~ O similar to the calculations of Dunning and McKoy on C~2~H~4~ and HCHO [1a], it is shown that the singlet excited states of the water molecule cannot be adequately represented by an __ab initio__ calculation (no semiempirical elements) using a valence