期刊
MOLECULAR PHYSICS
卷 105, 期 19-22, 页码 2565-2576出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970701594013
关键词
nuclear gradient; analytical derivatives; MP2-R12 theory
Analytical energy gradients have been implemented in the DALTON program at the level of explicitly correlated second-order Moller-Plesset perturbation theory (MP2-R12). The implementation has been accomplished for standard approximation A using an auxiliary basis which is the same as the orbital basis for the resolution-of-the-identity, with and without frozen core. As a test calculation, the geometries of nine stationary points on the potential energy surface of the water dimer have been optimized and the results are compared with earlier studies.
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