Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
91 (1989), S. 1789-1795
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The recently introduced annihilated unrestricted Hartree–Fock (AUHF) wave function—in which the first spin contaminant in an unrestricted Hartree–Fock (UHF) wave function has been annihilated self-consistently—is discussed in some detail with particular attention to its use as a basis for a perturbation expansion. A series of calculations are presented highlighting the advantages and disadvantages of a second-order Møller–Plesset (AUMP2) perturbation treatment.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.457084
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