On the Interfragment Exchange in the X-Pol Method.
On the Interfragment Exchange in the X-Pol Method.
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DOI：
10.1021/ct100268p
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发表时间：
2010
影响因子：
5.5
通讯作者：
Gao, Jiali
中科院分区：
文献类型：
--
作者：
Cembran, Alessandro;Bao, Peng;Wang, Yingjie;Song, Lingchun;Truhlar, Donald G.;Gao, Jiali
通过对X-Pol Hartree-product波函数的反对称，研究了显极化（X-Pol）模型中包含交换排斥项的问题；这将产生具有完整eXchange的XPol，称为X-Pol-X。当用Hartree-Fock理论处理单体时，可以使用块局部化波函数（BLW）的形式来完成计算，这种形式已经在各种应用中使用。在这种情况下，X-Pol-X波函数中的块局部化结构允许将M个块的一个维度的完整的Fock矩阵分解成M个更小的Fock矩阵。通过考虑水团簇的两种三聚体结构来说明该方法，发现这些氢键测试案例中的总交换排斥能得到了充分的处理，并且在一个很好的近似下是成对相加的。我们还提出了一种利用忽略碎片间微分重叠（NIDO）近似来产生简化的Fock矩阵的形式，它比忽略双原子微分重叠（NDDO）近似更轻。
The inclusion of exchange repulsion terms in the explicit polarization (X-Pol) model is examined by antisymmetrizing the X-Pol Hartree-product wave function; this yields XPol with full eXchange, called X-Pol-X. When the monomers are treated by Hartree-Fock theory, this calculation can be accomplished by using the formalism of block-localized wave functions (BLW) that has been used in a variety of applications. In this case the block-localized structure in the X-Pol-X wave function allows for decomposition of the full Fock matrix of a dimension of M blocks into M smaller Fock matrices. The method is illustrated by considering two trimer structures of water clusters, and it is found that the total exchange repulsion energies in these hydrogen-bonding test cases are adequately treated and—to a good approximation— are pairwise additive. We also present a formalism to yield a simplified Fock matrix by making use of the neglect of interfragment differential overlap (NIDO) approximation, which is less severe than the neglect of diatomic differential overlap (NDDO) approximation.
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影响因子：
3.3
作者：
Gao, JL
通讯作者：
Gao, JL
影响因子：
--
作者：
Chen, W;Gordon, MS
通讯作者：
Gordon, MS
影响因子：
5.5
作者：
Cembran, Alessandro;Payaka, Apirak;Lin, Yen-lin;Xie, Wangshen;Mo, Yirong;Song, Lingchun;Gao, Jiali
通讯作者：
Gao, Jiali
影响因子：
4.4
作者：
Khaliullin, Rustam Z.;Head-Gordon, Martin;Bell, Alexis T.
通讯作者：
Bell, Alexis T.
影响因子：
2.8
作者：
Kitaura, K;Sawai, T;Uebayasi, M
通讯作者：
Uebayasi, M