The orbital-specific-virtual local coupled cluster singles and doubles method

Jun Yang*, Garnet Kin-Lic Chan, Frederick R. Manby, Martin Schuetz, Hans-Joachim Werner

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)peer-review

130 Citations (Scopus)

Abstract

We extend the orbital-specific-virtual tensor factorization, introduced for local Moller-Plesset perturbation theory in Ref. [J. Yang, Y. Kurashige, F. R. Manby and G. K. L. Chan, J. Chem. Phys. 134, 044123 (2011)], to local coupled cluster singles and doubles theory (OSV-LCCSD). The method is implemented by modifying an efficient projected-atomic-orbital local coupled cluster program (PAO-LCCSD) described recently, [H.-J. Werner and M. Schutz, J. Chem. Phys. 135, 144116 (2011)]. By comparison of both methods we find that the compact representation of the amplitudes in the OSV approach affords various advantages, including smaller computational time requirements (for comparable accuracy), as well as a more systematic control of the error through a single energy threshold. Overall, the OSV-LCCSD approach together with an MP2 correction yields small domain errors in practical calculations. The applicability of the OSV-LCCSD is demonstrated for molecules with up to 73 atoms and realistic basis sets (up to 2334 basis functions). (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3696963]

Original languageEnglish
Article number144105
Number of pages16
JournalJournal of Chemical Physics
Volume136
Issue number14
DOIs
Publication statusPublished - 14 Apr 2012

Keywords

  • CHOLESKY DECOMPOSITIONS
  • TRIPLES CORRECTION T
  • EFFICIENT REFORMULATION
  • CONFIGURATION-INTERACTION
  • NATURAL ORBITALS
  • PLESSET PERTURBATION-THEORY
  • WAVE-FUNCTIONS
  • AB-INITIO
  • ELECTRON CORRELATION METHODS
  • INTERACTION ENERGIES

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