We extend the orbital-specific-virtual tensor factorization, introduced for local Møller-Plesset perturbation theory in Ref. [J. Yang, Y. Kurashige, F. R. Manby and G. K. L. Chan, J. Chem. Phys. 134, 044123 (2011) https://doi.org/10.1063/1.3528935], 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. Schütz, J. Chem. Phys. 135, 144116 (2011) https://doi.org/10.1063/1.3641642]. 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).
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14 April 2012
Research Article|
April 10 2012
The orbital-specific-virtual local coupled cluster singles and doubles method
Jun Yang;
Jun Yang
a)
1Department of Chemistry and Chemical Biology,
Cornell University
, Ithaca, New York 14853, USA
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Garnet Kin-Lic Chan;
Garnet Kin-Lic Chan
b)
1Department of Chemistry and Chemical Biology,
Cornell University
, Ithaca, New York 14853, USA
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Frederick R. Manby;
Frederick R. Manby
c)
2Center for Computational Chemistry, School of Chemistry,
University of Bristol
, Bristol BS8 1TS, United Kingdom
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Martin Schütz;
Martin Schütz
d)
3Institut für Physikalische und Theoretische Chemie,
Universität Regensburg
, Regensburg, D-93040, Germany
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Hans-Joachim Werner
Hans-Joachim Werner
e)
4Institut für Theoretische Chemie,
Universität Stuttgart
, Stuttgart D-70569, Germany
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a)
Electronic mail: jy459@cornell.edu.
b)
Electronic mail: gc238@cornell.edu.
c)
Electronic mail: fred.manby@bris.ac.uk.
d)
Electronic mail: martin.schuetz@chemie.uni-regensburg.de.
e)
Electronic mail: werner@theochem.uni-stuttgart.de.
J. Chem. Phys. 136, 144105 (2012)
Article history
Received:
January 07 2012
Accepted:
March 06 2012
Citation
Jun Yang, Garnet Kin-Lic Chan, Frederick R. Manby, Martin Schütz, Hans-Joachim Werner; The orbital-specific-virtual local coupled cluster singles and doubles method. J. Chem. Phys. 14 April 2012; 136 (14): 144105. https://doi.org/10.1063/1.3696963
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