Analytic Energy Gradient in Combined Second-Order Moller-Plesset Perturbation Theory and Polarizable Force Field Calculation

作者：Li Hui^*

来源：Journal of Physical Chemistry A, 2011, 115(42): 11824-11831.

DOI：10.1021/jp206425z

Second-order Moller-Plesset perturbation theory (MP2) is used to describe electronic correlation on the basis of Hartree-Fock (HF) variational calculations that incorporate induced dipole polarizable force fields (i.e., QM/MMpol style HF and MP2). The Z-vector equations for regular closed shell and open shell MP2 methods (RMP2, ZAPT2, and UMP2) are extended to include induced dipole contributions to determine the MT2 response density so that nuclear gradient and other properties can be efficiently evaluated. A better estimation of the induced dipole polarization energy can be obtained using the MP2 relaxed density. QM/MMpol style MP2 molecular dynamics simulations are performed for the ground state and first triplet state of acetone solvated by 1024 polarizable water molecules. A switching function is used to ensure energy conservation in QM/MM simulation under periodic boundary condition.

• 出版日期2011-10-27