メラー＝プレセット法
(MP摂動論 から転送)
出典: フリー百科事典『ウィキペディア（Wikipedia）』 (2024/02/28 21:02 UTC 版)
メラー＝プレセット法（メラー＝プレセットほう、英: Møller–Plesset method）とは、計算化学の分野におけるハートリー＝フォック法（平均場近似）を超える、より高精度な第一原理計算手法の一つである。レイリー＝シュレーディンガーの摂動論を用いて電子相関を考慮する方法であり、摂動のレベルによりMP2、MP3、MP4などと呼ばれる。
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- ^ Glaesemann, Kurt R.; Gordon, Mark S.; Nakano, Haruyuki (1999). “A study of FeCO+ with correlated wavefunctions”. Physical Chemistry Chemical Physics 1 (6): 967–975. Bibcode: 1999PCCP....1..967G. doi:10.1039/a808518h.
- ^ Stefan Grimme (2003). “Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies”. J. Chem. Phys. 118: 9095–9102. doi:10.1063/1.1569242.
- ^ Yousung Jung; Rohini C. Lochan; Anthony D. Dutoi; Martin Head-Gordon (2004). “Scaled opposite-spin second order Møller–Plesset correlation energy: An economical electronic structure method”. J. Chem. Phys. 121: 9793–9802. doi:10.1063/1.1809602.
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