A local second-order Møller-Plesset method with localized orbitals: a parallelized efficient electron correlation method.
Using orthogonal localized occupied orbitals we have developed and implemented a parallelized local second-order Møller-Plesset (MP2) method based on the idea developed by Head-Gordon and co-workers. A subset of nonorthogonal correlation functions (the orbital domain) was assigned to each of the localized occupied orbitals using a distance criterion and excitations from localized occupied orbitals that were arranged into subsets. The correlation energy was estimated using a partial diagonalization and an iterative efficient method for solving large-scale linear equations. Some illustrative calculations are provided for molecules with up to 1484 Cartesian basis sets. The orbital domain sizes were found to be independent of the molecular size, and the present local MP2 method covered about 98%-99% of the correlation energy of the conventional canonical MP2 method.
Nakao
Yoshihide
Y
Department of Applied Chemistry, School of Engineering, The University of Tokyo, Tokyo 113-8656, Japan. nakao@qmst.mbox.media.kyoto-u.ac.jp
Hirao
Kimihiko
K