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Universal perturbative explicitly correlated basis set incompleteness correction

J. Chem. Phys. 131, 171103 (2009); doi:10.1063/1.3254836

Published 4 November 2009

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Martin Torheyden and Edward F. Valeev
Department of Chemistry, 107 Davidson Hall, Virginia Tech, Blacksburg, Virginia 24061, USA
Basis set incompleteness error for an arbitrary approximate electronic wave function is robustly reduced using a second-order perturbative correction into a basis of explicitly correlated, internally contracted geminal functions. The Hylleraas functional for the second-order energy correction is evaluated algebraically involving at most a four-electron reduced density matrix and four-electron integrals. By using the R12 technology in combination with screening approximations such a correction only requires a two-electron reduced density matrix and two-electron integrals. Preliminary investigations of potential energy surfaces of hydrogen fluoride and nitrogen molecules at the multireference configuration interaction singles and doubles indicate that with the perturbative correction only an aug-cc-pVDZ basis is necessary to compute correlation energies of an aug-cc-pVQZ quality, or better. The proposed correction, dubbed [2]R12, can in principle be combined with any single reference and multireference method in use today. ©2009 American Institute of Physics
History: Received 31 August 2009; accepted 7 October 2009; published 4 November 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/171103/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.vn
    Electron correlation calculations for diatomic molecules
  • 31.50.-x
    Potential energy surfaces (atoms and molecules)
  • 02.60.Gf
    Algorithms for functional approximation
  • 31.15.xp
    Perturbation theory in atomic and molecular physics
  • YEAR: 2009

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

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