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 Sept 2011 → 9 Sept 2011 |
Other
Other | SCS Fall Meeting 2011 |
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Country/Territory | Switzerland |
City | Lausanne |
Period | 09/09/2011 → 09/09/2011 |
Keywords
- Correlation energy
- Local Møller-Plesset second-order perturbation theory (local MP2)
- Molecular orbital localization schemes
- Regional localized molecular orbitals (RLMO)