Yang, Jun and Chan, Garnet Kin-Lic and Manby, Frederick R. and Schuetz, Martin and Werner, Hans-Joachim (2012) The orbital-specific-virtual local coupled cluster singles and doubles method. JOURNAL OF CHEMICAL PHYSICS, 136 (14): 144105. ISSN 0021-9606,
Full text not available from this repository. (Request a copy)Abstract
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]
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | ELECTRON CORRELATION METHODS; PLESSET PERTURBATION-THEORY; TRIPLES CORRECTION T; CONFIGURATION-INTERACTION; AB-INITIO; EFFICIENT REFORMULATION; CHOLESKY DECOMPOSITIONS; INTERACTION ENERGIES; NATURAL ORBITALS; WAVE-FUNCTIONS; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 15 May 2020 04:43 |
| Last Modified: | 15 May 2020 04:43 |
| URI: | https://pred.uni-regensburg.de/id/eprint/18892 |
Actions (login required)
 |
View Item |
