Application of Explicitly Localized Molecular Orbitals to Electronic Structure Calculations

作者：de Silva Piotr^*; Makowski Marcin; Korchowiec Jacek

来源：Chimia, 2012, 66(4): 178-181.

DOI：10.2533/chimia.2012.178

• Correlation energy
• Local Moller-Plesset second-order perturbation theory (local MP2)
• Molecular orbital localization schemes
• Regional localized molecular orbitals (RLMO)

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 %26apos;exact%26apos; 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.

• 出版日期2012