A local second-order Møller-Plesset method with localized orbitals: a parallelized efficient electron correlation method.
A local second-order Møller-Plesset method with localized orbitals: a parallelized efficient electron correlation method.
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DOI：
10.1063/1.1650304
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发表时间：
2004-03
期刊：
影响因子：
--
通讯作者：
Y. Nakao;K. Hirao
中科院分区：
文献类型：
--
作者：
Y. Nakao;K. Hirao
基于 Head-Gordon 和同事提出的想法，我们使用正交局域占据轨道开发并实现了并行局域二阶 Møller-Plesset (MP2) 方法。使用距离准则和来自排列成子集的局域占据轨道的激发，将非正交相关函数的子集（轨道域）分配给每个局域占据轨道。使用部分对角化和求解大规模线性方程的迭代有效方法来估计相关能量。为具有多达 1484 个笛卡尔基组的分子提供了一些说明性计算。发现轨道域大小与分子大小无关，并且当前的局部 MP2 方法覆盖了传统规范 MP2 方法的约 98%-99% 的相关能。
Using orthogonal localized occupied orbitals we have developed and implemented a parallelized local second-order Møller-Plesset (MP2) method based on the idea developed by Head-Gordon and co-workers. A subset of nonorthogonal correlation functions (the orbital domain) was assigned to each of the localized occupied orbitals using a distance criterion and excitations from localized occupied orbitals that were arranged into subsets. The correlation energy was estimated using a partial diagonalization and an iterative efficient method for solving large-scale linear equations. Some illustrative calculations are provided for molecules with up to 1484 Cartesian basis sets. The orbital domain sizes were found to be independent of the molecular size, and the present local MP2 method covered about 98%-99% of the correlation energy of the conventional canonical MP2 method.