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Perturbation theory for multiconfiguration reference states

✍ Scribed by Ernest R. Davidson; Charles F. Bender

Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
485 KB
Volume
59
Category
Article
ISSN
0009-2614

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✦ Synopsis

Vector method procedures arr adapted to evaluate Rayleigh-Schriidiiger perturbation corrections to a multiconfiguration zeroth order function. If this function is sufticientiy flexible, this perturbation theory can be applied to low lying excited states_ The effectiveness of our theory is demonstrated on the ground state of F2 and the low lying excited states of Mg2-Energies caiculated through fourth order are compared with appropriate CI results.

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