| Veröffentlichte Version Download ( PDF | 572kB) | Lizenz: Allianz- bzw. Nationallizenz |
The orbital-specific virtual local triples correction: OSV-L(T)
Schütz, Martin, Yang, Jun
, Chan, Garnet Kin-Lic, Manby, Frederick R. und Werner, Hans-Joachim
(2013)
The orbital-specific virtual local triples correction: OSV-L(T).
The Journal of Chemical Physics 138, 054109.
Veröffentlichungsdatum dieses Volltextes: 21 Okt 2016 11:13
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.34744
Zusammenfassung
A local method based on orbital specific virtuals (OSVs) for calculating the perturbative triples correction in local coupled cluster calculations is presented. In contrast to the previous approach based on projected atomic orbitals (PAOs), described by Schutz [J. Chem. Phys. 113, 9986 (2000)], the new scheme works without any ad hoc truncations of the virtual space to domains. A single threshold ...
A local method based on orbital specific virtuals (OSVs) for calculating the perturbative triples correction in local coupled cluster calculations is presented. In contrast to the previous approach based on projected atomic orbitals (PAOs), described by Schutz [J. Chem. Phys. 113, 9986 (2000)], the new scheme works without any ad hoc truncations of the virtual space to domains. A single threshold defines the pair and triple specific virtual spaces completely and automatically. It is demonstrated that the computational cost of the method scales linearly with molecular size. Employing the recommended threshold a similar fraction of the correlation energy is recovered as with the original PAO method at a somewhat lower cost. A benchmark for 52 reactions demonstrates that for reaction energies the intrinsic accuracy of the coupled cluster with singles and doubles excitations and a perturbative treatment of triples excitations method can be reached by OSV-local coupled cluster theory with singles and doubles and perturbative triples, provided a MP2 correction is applied that accounts for basis set incompleteness errors as well as for remaining domain errors. As an application example the interaction energies of the guanine-cytosine dimers in the Watson-Crick and stacked arrangements are investigated at the level of local coupled cluster theory with singles and doubles and perturbative triples. Based on these calculations we propose new complete-basis-set-limit estimates for these interaction energies at this level of theory. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4789415]
Alternative Links zum Volltext
Beteiligte Einrichtungen
Details
| Dokumentenart | Artikel | ||||
| Titel eines Journals oder einer Zeitschrift | The Journal of Chemical Physics | ||||
| Verlag: | AMER INST PHYSICS | ||||
|---|---|---|---|---|---|
| Ort der Veröffentlichung: | MELVILLE | ||||
| Band: | 138 | ||||
| Seitenbereich: | 054109 | ||||
| Datum | 2013 | ||||
| Institutionen | Chemie und Pharmazie > Institut für Physikalische und Theoretische Chemie > Arbeitskreis Theoretische Chemie (Theoretical Chemistry) > Prof. Dr. Martin Schütz | ||||
| Identifikationsnummer |
| ||||
| Stichwörter / Keywords | ELECTRON CORRELATION METHODS; PLESSET PERTURBATION-THEORY; COUPLED-CLUSTER THEORY; DNA-BASE PAIRS; CONFIGURATION-INTERACTION; BASIS-SETS; CHOLESKY DECOMPOSITIONS; CORRELATION ENERGIES; CORRECTION T; PNO-CI; | ||||
| 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-347444 | ||||
| Dokumenten-ID | 34744 |
Downloadstatistik
Downloadstatistik