Abstract
We present a formulation and implementation of Møller-Plesset perturbation theory in a pseudospectral framework. At the second-order level, the pseudospectral formulation is a formally a factor of N/n faster than conventional approaches, while the third order is formally faster by a factor of n, where N is the number of atomic orbitals and n is the number of occupied orbitals. The accuracy of the resulting energies is probed for a number of test cases. Practical timings are presented and show conclusively that the pseudospectral formulation is faster than conventional ones.
Original language | English (US) |
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Pages (from-to) | 3631-3638 |
Number of pages | 8 |
Journal | The Journal of chemical physics |
Volume | 100 |
Issue number | 5 |
DOIs | |
State | Published - 1994 |
Externally published | Yes |
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy
- Physical and Theoretical Chemistry