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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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| Dokumentenart | Artikel | ||||
| Titel eines Journals oder einer Zeitschrift | Journal of Chemical Physics | ||||
| Verlag: | AMER INST PHYSICS | ||||
|---|---|---|---|---|---|
| Ort der Veröffentlichung: | MELVILLE | ||||
| Band: | 136 | ||||
| Seitenbereich: | S. 144105 | ||||
| Datum | 10 April 2012 | ||||
| Institutionen | Chemie und Pharmazie > Institut für Physikalische und Theoretische Chemie > Arbeitskreis Theoretische Chemie (Theoretical Chemistry) > Prof. Dr. Martin Schütz | ||||
| Identifikationsnummer |
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| Klassifikation |
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| Stichwörter / Keywords | ELECTRON CORRELATION METHODS; PLESSET PERTURBATION-THEORY; TRIPLES CORRECTION T; CONFIGURATION-INTERACTION; AB-INITIO; EFFICIENT REFORMULATION; CHOLESKY DECOMPOSITIONS; INTERACTION ENERGIES; NATURAL ORBITALS; WAVE-FUNCTIONS; | ||||
| Dewey-Dezimal-Klassifikation | 500 Naturwissenschaften und Mathematik > 540 Chemie | ||||
| Status | Veröffentlicht | ||||
| Begutachtet | Ja, diese Version wurde begutachtet | ||||
| An der Universität Regensburg entstanden | Ja | ||||
| URN der UB Regensburg | urn:nbn:de:bvb:355-epub-265026 | ||||
| Dokumenten-ID | 26502 |
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