Schwilk, Max and Usvyat, Denis and Werner, Hans-Joachim (2015) Communication: Improved pair approximations in local coupled-cluster methods. JOURNAL OF CHEMICAL PHYSICS, 142 (12): 121102. ISSN 0021-9606, 1089-7690
Full text not available from this repository. (Request a copy)Abstract
In local coupled cluster treatments the electron pairs can be classified according to the magnitude of their energy contributions or distances into strong, close, weak, and distant pairs. Different approximations are introduced for the latter three classes. In this communication, an improved simplified treatment of close and weak pairs is proposed, which is based on long-range cancellations of individually slowly decaying contributions in the amplitude equations. Benchmark calculations for correlation, reaction, and activation energies demonstrate that these approximations work extremely well, while pair approximations based on local second-order Moller-Plesset theory can lead to errors that are 1-2 orders of magnitude larger. (C) 2015 AIP Publishing LLC.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | ELECTRON CORRELATION METHODS; TRIPLES CORRECTION T; ORBITALS; ENERGIES; GROUP-11; SYSTEMS; STATES; CCSD; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > PD Dr. Denis Usvyat |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 23 Jul 2019 12:44 |
| Last Modified: | 23 Jul 2019 12:44 |
| URI: | https://pred.uni-regensburg.de/id/eprint/5764 |
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