Abstract
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.
Original language | English (US) |
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Pages (from-to) | 1876-1880 |
Number of pages | 5 |
Journal | The Journal of chemical physics |
Volume | 97 |
Issue number | 3 |
DOIs | |
State | Published - 1992 |
Externally published | Yes |
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy
- Physical and Theoretical Chemistry