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Application of perturbation theory in large configuration interaction calculations

✍ Scribed by P.J. Fortune; Bruce J. Rosenberg

Publisher
Elsevier Science
Year
1976
Tongue
English
Weight
513 KB
Volume
37
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ray!aigh-Schrijdinger

Perturbation theory has been applied through fifth order in the energy, to the problem of estimating the rodts of the secular equation in large configuration interaction calculations. The NO:, 03 and Hz0 molecules are used as test uses, wit% accuracy as good as O.Gl eV, with appropriate choice of zero order problem.

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