Analytical energy gradients for local second-order Moller-Plesset perturbation theory using density fitting approximations

Research output: Contribution to journalArticle

Abstract

An efficient method to compute analytical energy derivatives for local second-order Moller-Plesset perturbation energy is presented. Density fitting approximations are employed for all 4-index integrals and their derivatives. Using local fitting approximations, quadratic scaling with molecular size and cubic scaling with basis set size for a given molecule is achieved. The density fitting approximations have a negligible effect on the accuracy of optimized equilibrium structures or computed energy differences. The method can be applied to much larger molecules and basis sets than any previous second-order Moller-Plesset gradient program. The efficiency and accuracy of the method is demonstrated for a number of organic molecules as well as for molecular clusters. Examples of geometry optimizations for molecules with 100 atoms and over 2000 basis functions without symmetry are presented. (C) 2004 American Institute of Physics.

Details

Authors
  • M Schutz
  • H J Werner
  • Roland Lindh
  • F R Manby
Organisations
Research areas and keywords

Subject classification (UKÄ) – MANDATORY

  • Atom and Molecular Physics and Optics
  • Theoretical Chemistry
Original languageEnglish
Pages (from-to)737-750
JournalJournal of Chemical Physics
Volume121
Issue number2
Publication statusPublished - 2004
Publication categoryResearch
Peer-reviewedYes

Bibliographic note

The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060), Theoretical Chemistry (S) (011001039)