Pseudospectral Møller-Plesset perturbation theory through third order

Todd J. Martinez, Emily A. Carter

Research output: Contribution to journalArticle

52 Scopus citations

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 languageEnglish (US)
Pages (from-to)3631-3638
Number of pages8
JournalThe Journal of chemical physics
Volume100
Issue number5
DOIs
StatePublished - Jan 1 1994
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Pseudospectral Møller-Plesset perturbation theory through third order'. Together they form a unique fingerprint.

  • Cite this