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

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

Yang, Jun , Chan, Garnet Kin-Lic, Manby, Frederick R., Schütz, Martin und Werner, Hans-Joachim (2012) The orbital-specific-virtual local coupled cluster singles and doubles method. Journal of Chemical Physics 136, S. 144105.

Veröffentlichungsdatum dieses Volltextes: 23 Okt 2012 06:33
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.26502


Zusammenfassung

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) ...

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]



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Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftJournal of Chemical Physics
Verlag:AMER INST PHYSICS
Ort der Veröffentlichung:MELVILLE
Band:136
Seitenbereich:S. 144105
Datum10 April 2012
InstitutionenChemie und Pharmazie > Institut für Physikalische und Theoretische Chemie > Arbeitskreis Theoretische Chemie (Theoretical Chemistry) > Prof. Dr. Martin Schütz
Identifikationsnummer
WertTyp
10.1063/1.3696963DOI
Klassifikation
NotationArt
31.15.bwPACS
Stichwörter / KeywordsELECTRON CORRELATION METHODS; PLESSET PERTURBATION-THEORY; TRIPLES CORRECTION T; CONFIGURATION-INTERACTION; AB-INITIO; EFFICIENT REFORMULATION; CHOLESKY DECOMPOSITIONS; INTERACTION ENERGIES; NATURAL ORBITALS; WAVE-FUNCTIONS;
Dewey-Dezimal-Klassifikation500 Naturwissenschaften und Mathematik > 540 Chemie
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenJa
URN der UB Regensburgurn:nbn:de:bvb:355-epub-265026
Dokumenten-ID26502

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