Analytic energy gradient for second-order Moller-Plesset perturbation theory based on the fragment molecular orbital method

作者：Nagata Takeshi^*; Fedorov Dmitri G; Ishimura Kazuya; Kitaura Kazuo

来源：Journal of Chemical Physics, 2011, 135(4): 044110.

DOI：10.1063/1.3611020

• approximation theory
• bonds (chemical)
• molecular clusters
• orbital calculations
• organic compounds
• perturbation theory
• total energy
• water

The first derivative of the total energy with respect to nuclear coordinates (the energy gradient) in the fragment molecular orbital (FMO) method is applied to second order Moller-Plesset perturbation theory (MP2), resulting in the analytic derivative of the correlation energy in the external self-consistent electrostatic field. The completely analytic energy gradient equations are formulated at the FMO-MP2 level. Both for molecular clusters (H2O)(64) and a system with fragmentation across covalent bonds, a capped alanine decamer, the analytic FMO-MP2 energy gradients with the electrostatic dimer approximation are shown to be complete and accurate by comparing them with the corresponding numeric gradients. The developed gradient is parallelized with the parallel efficiency of about 97% on 32 Pentium4 nodes connected by Gigabit Ethernet.

• 出版日期2011-7-28