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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. The Journal of Chemical Physics.

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Abstract

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 ...

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Item Type:Article
Date:10 April 2012
Institutions:Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz
Identification Number:
ValueType
10.1063/1.3696963DOI
Classification:
NotationType
31.15.bwPACS
Keywords:coupled cluster calculations, orbital calculations, perturbation theory
Subjects:500 Science > 540 Chemistry & allied sciences
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Yes
Owner: Martin Schnabl
Deposited On:23 Oct 2012 06:33
Last Modified:13 Mar 2014 19:18
Item ID:26502
Owner Only: item control page

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