RI-MP2 Gradient Calculation of Large Molecules Using the Fragment Molecular Orbital Method.
The second-order Møller-Plesset perturbation theory (MP2) gradient using resolution of the identity approximation (RI-MP2 gradient) was combined with the fragment molecular orbital (FMO) method to evaluate the gradient including electron correlation for large molecules. In this study, we adopted a direct implementation of the RI-MP2 gradient, in which a characteristic feature of the FMO scheme was utilized. Test calculations with a small peptide presented a computational advantage of the RI-MP2 gradient over the canonical MP2 gradient. In addition, it was shown that the error of the RI-MP2 gradient, caused by RI approximation, was negligible. As an illustrative example, we performed gradient calculations for two biomolecules-a prion protein with GN8 and a human immunodeficiency virus type 1 (HIV1) protease with lopinavir (LPV). These calculations demonstrated that the gradient including the correlation effect could be evaluated with only about twice the computational effort of the Hartree-Fock (HF) gradient.
†Division of Prion Research, Center for Emerging Infectious Disease, Gifu University, 1-1 Yanagido, Gifu 501-1194, Japan.|‡CREST Project, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012, Japan.
Takeshi
T
Ishikawa
†Division of Prion Research, Center for Emerging Infectious Disease, Gifu University, 1-1 Yanagido, Gifu 501-1194, Japan.|‡CREST Project, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012, Japan.
Kazuo
K
Kuwata
MP2 gradient; ab initio calculation; fragment molecular orbital method; large molecule; quantum chemistry; resolution of the identity approximation