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Test of a new multi-reference Møller-Plesset perturbation theory

✍ Scribed by P.M. Kozlowski; E.R. Davidson

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
538 KB
Volume
222
Category
Article
ISSN
0009-2614

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✦ Synopsis

A modified form of multi-reference second-order perturbation theory is considered. The nature of the poor convergence of + Moller-Plesset perturbation theory for systems like cyano radical or He* , He:+, OS+ cations is analyzed. Additionally, isomerization of the formaldehyde radical cation and the electronic ground state of ozone are considered in detail. To all of the above cases, a modified form of multi-reference second-order perturbation theory is applied and results re-examined.

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