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

Yang, Jun and Chan, Garnet Kin-Lic and Manby, Frederick R. and Schütz, Martin and Werner, Hans-Joachim (2012) The orbital-specific-virtual local coupled cluster singles and doubles method. Journal of Chemical Physics, 136 (14). Art. No. 144105. ISSN 0021-9606.

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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)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)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).

Item Type:Article
Related URLs:
URLURL TypeDescription Material
Yang, Jun0000-0001-8701-9297
Chan, Garnet Kin-Lic0000-0001-8009-6038
Manby, Frederick R.0000-0001-7611-714X
Additional Information:© 2012 American Institute of Physics. Received 7 January 2012; accepted 6 March 2012; published online 10 April 2012. G.K.C. acknowledges support from the Department of Energy (DOE), Office of Science Award DE-FG02-07ER46432. M.G.S. acknowledges support from the Deutsche Forschungsgemeinschaft (DFG). H.J.W. acknowledges support from the DFG within the SimTech Cluster of Excellence at the University of Stuttgart.
Funding AgencyGrant Number
Department of Energy (DOE)DE-FG02-07ER46432
Deutsche Forschungsgemeinschaft (DFG)UNSPECIFIED
Issue or Number:14
Record Number:CaltechAUTHORS:20170125-082210424
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:73694
Deposited By: Donna Wrublewski
Deposited On:25 Jan 2017 23:55
Last Modified:09 Mar 2020 13:19

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