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  • Title: Analytical energy gradient for the second-order Møller-Plesset perturbation theory coupled with the reference interaction site model self-consistent field explicitly including spatial electron density distribution.
    Author: Negishi N, Yokogawa D.
    Journal: J Chem Phys; 2021 Apr 21; 154(15):154101. PubMed ID: 33887918.
    Abstract:
    Solvatochromic shifts of the activation free energies are important aspects to consider for reaction control. To predict the energies, the stationary points in a solution must be accurately determined along the reaction pathway. In this study, the second-order Møller-Plesset perturbation (MP2) theory combined with the reference interaction site model was applied using our fitting approach, and the MP2 analytical energy gradient was determined. The coupled-cluster energy and thermal correction were calculated using the MP2 optimized geometry with solvent effect, and the activation free energies of the Diels-Alder reaction between cyclopentadiene and methyl vinyl ketone are within an error of 2 kcal/mol compared with the experimental data.
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