Unbiased auxiliary basis sets for accurate two-electron integral approximations

Research output: Contribution to journalArticle

Abstract

We propose Cholesky decomposition (CD) of the atomic two-electron integral matrix as a robust and general technique for generating auxiliary basis sets for the density fitting approximation. The atomic CD (aCD) auxiliary basis set is calculated on the fly and is not biased toward a particular quantum chemical method. Moreover, the accuracy of the aCD basis set can be controlled with a single parameter. (c) 2007 American Institute of Physics.

Details

Authors
  • Francesco Aquilante
  • Roland Lindh
  • Thomas Pedersen
Organisations
Research areas and keywords

Subject classification (UKÄ) – MANDATORY

  • Theoretical Chemistry
Original languageEnglish
JournalJournal of Chemical Physics
Volume127
Issue number11
Publication statusPublished - 2007
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: Theoretical Chemistry (S) (011001039)