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- W2062989247 abstract "The analytical gradient of the scaled opposite spin (SOS-) and modified opposite spin (MOS-) second-order Møller-Plesset perturbation theory (MP2) methods is derived and implemented. Both energy and the first derivative can be evaluated efficiently with a fourth-order scaling algorithm by using a combination of auxiliary basis expansions and Laplace transformation techniques as opposed to the traditional fifth-order approach of MP2. A statistical analysis of 178 small molecules suggests that the new gradient scheme provides geometries of MP2 quality, indicating the reliability of the method in general chemical applications. A more specific study of the group VI transition metal carbonyl complexes indicates that the new scheme improves the MP2 description relative to available experimental data and higher-order theories. The proposed gradient scheme thus endeavors to obtain improved structural features at reduced computational cost." @default.
- W2062989247 created "2016-06-24" @default.
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- W2062989247 date "2007-03-10" @default.
- W2062989247 modified "2023-09-25" @default.
- W2062989247 title "Quartic-Scaling Analytical Energy Gradient of Scaled Opposite-Spin Second-Order Møller−Plesset Perturbation Theory" @default.
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- W2062989247 doi "https://doi.org/10.1021/ct600292h" @default.
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