Abstract
We have recently generalized the method for localizing orbitals on a set of predefined molecular fragments [Phys. Chem. Chem. Phys. 2012, 14, 546]. The regional localized molecular orbitals (RLMO) are well suited for exploiting the locality of electronic correlation at post-Hartree-Fock level of theory. In this paper, the adequacy of RLMO representation is tested in the second-order local Moller-Plesset (LMP2) perturbation theory. Two model systems, namely, n-pentadecane and trans-retinal, are considered. Adequacy of RLMO/LMP2 method is discussed in conjunction with 'exact' MP2 and Pipek-Mezey LMP2 calculations. It is demonstrated that RLMO/MP2 method reduces correlation space and reproduces more than 99% of the correlation energy.
| Original language | English |
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| Journal | Chimia |
| Volume | 66 |
| Issue number | 4 |
| Pages (from-to) | 178-181 |
| Number of pages | 4 |
| ISSN | 0009-4293 |
| DOIs | |
| Publication status | Published - 2012 |
| Externally published | Yes |
| Event | SCS Fall Meeting 2011 - Lausanne, Switzerland Duration: 9 Sep 2011 → … |
Other
| Other | SCS Fall Meeting 2011 |
|---|---|
| Country/Territory | Switzerland |
| City | Lausanne |
| Period | 09/09/2011 → … |
Keywords
- Correlation energy
- Local Møller-Plesset second-order perturbation theory (local MP2)
- Molecular orbital localization schemes
- Regional localized molecular orbitals (RLMO)