Pseudospectral Møller-Plesset perturbation theory through third order

Todd J. Martinez, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

64 Scopus citations


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 languageEnglish (US)
Pages (from-to)3631-3638
Number of pages8
JournalThe Journal of chemical physics
Issue number5
StatePublished - 1994
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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