Analytical nuclear gradients of the explicitly correlated Moller-Plesset second-order energy

作者：Hoefener Sebastian; Klopper Wim^*

来源：Molecular Physics, 2010, 108(13): 1783-1796.

DOI：10.1080/00268976.2010.490795

• electron correlation
• second-order Moller-Plesset perturbation theory
• explicitly correlated theory
• analytical nuclear gradients

The analytical computation of nuclear gradients has been derived and implemented for the explicitly correlated second-order Moller-Plesset method (MP2-F12). The implementation has been accomplished in the TURBOMOLE program package for ansatz MP2-F12/2*A. A Slater-type geminal expanded in six Gaussian geminals (STG-6G), a complementary auxiliary basis set (CABS), and robust density fitting approximations are used. In addition, a second-order perturbation theory correction for single excitations into the complementary auxiliary basis set (CABS singles) is included to reduce the Hartree-Fock error. Smooth convergence towards the basis set limit is observed for a selection of molecules. For computations on dimers of weakly interacting molecules in small basis sets, explicitly correlated second-order Moller-Plesset theory outperforms conventional second-order Moller-Plesset theory because basis set superposition errors are largely avoided at the MP2-F12/2*A level.

• 出版日期2010