Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
97 (1992), S. 1876-1880
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
A pseudospectral formulation of the full configuration interaction method is presented in this paper. This represents the first application of the pseudospectral approximation to configuration interaction expansions. It is shown that a formal scaling advantage of n, the number of molecular orbital basis functions, is achieved. The spectral and pseudospectral total energies obtained for a series of first-row atoms and ions are compared. The relative operation counts of the spectral and pseudospectral methods are also discussed in this paper. Finally, two hybrid spectral/pseudospectral approximations that vastly improve the accuracy of the pseudospectral total energies are presented.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.463176
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