✦ LIBER ✦

Construction of open shell perturbation theory

✍ Scribed by E.R. Davidson

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 541 KB
Volume: 241
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)00675-t

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✦ Synopsis

Various forms of multi-reference perturbation theory, including our recently suggested 'invariant' form are compared for some diatomic supermolecules. While the 'invariant' zeroth-order Hamiltonian is not the direct sum of the zeroth-order fragment Hamiltonians, the size consistency errors in the final energies from using it often are no worse than for the other methods for the examples considered here.

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