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Perturbation theory for configuration interaction wavefunctions

✍ Scribed by W.H. Adams

Publisher: Elsevier Science
Year: 1971
Tongue: English
Weight: 361 KB
Volume: 9
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(71)85028-5

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✦ Synopsis

A zerotb order hamiltonian is given for configuration interaction nravefunctions constructed from orbitals which may be open shell Hartree-Fock orbitals, multiconfiguration eelf consistent fieId orbitaIs, or eome other kind of orbitals which are eigenfunctions of a common one-electron hamiltonian. The perturbation expansion for the wavefunction in each order may be decoupled into equations for Internal. single, pair, etc., excitations.

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