Second-order Møller-Plesset perturbation energy obtained from divide-and-conquer Hartree-Fock density matrix.
The density matrix (DM) obtained from Yang's [Phys. Rev. Lett. 66, 1438 (1991)] divide-and-conquer (DC) Hartree-Fock (HF) calculation is applied to the explicit second-order Møller-Plesset perturbation (MP2) energy functional of the HF DM, which was firstly mentioned by Ayala and Scuseria [J. Chem. Phys. 110, 3660 (1999)] and was improved by Surján [Chem. Phys. Lett. 406, 318 (2005)] as DM-Laplace MP2. This procedure, termed DC-DM MP2, requires the HF DM of holes, for which we propose two evaluation schemes in DC manner. Numerical studies reveal that the DC-DM MP2 energy deviation from canonical MP2 is the same order of magnitude as DC-HF energy deviation from conventional HF whichever type of hole DM is adopted. It is also confirmed that the central processing unit time of DC-DM MP2 is less than that of DM-Laplace MP2 because the DC-HF DM is sparser than conventional DM.
Kobayashi
Masato
M
Department of Chemistry, School of Science and Engineering, Waseda University, Tokyo 169-8555, Japan.
Akama
Tomoko
T
Nakai
Hiromi
H