Energy‐based Automatic Determination Of Buffer Region In The Divide‐and‐conquer Second‐order Møller–Plesset Perturbation Theory

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Energy‐based automatic determination of buffer region in the

second-order Møller Plesset perturbation (MP2) calculation, a scheme for estimating the subsystem MP2 correlation energy contribution from each atom in the buffer region is proposed. The estimation is based on the atomic orbital Laplace MP2 formal-ism. Based on this, an automatic buffer determination scheme for the DC-MP2 calcu-

Energy-Based Automatic Determination of Buffer Region in the

- 1 - Energy-based automatic determination of buffer region in the divide-and-conquer second-order Møller-Plesset perturbation theory Toshikazu Fujimori1, Masato Kobayashi2,3,4, a), and Tetsuya