An explicitly correlated second order Møller-Plesset theory using a frozen Gaussian geminal.
An explicitly correlated second order Møller-Plesset theory using a frozen Gaussian geminal.
复制标题
使用冻结高斯双子的明确相关的二阶 Møller-Plesset 理论。
DOI：
10.1063/1.1780891
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发表时间：
2004
期刊：
影响因子：
--
通讯作者：
F. Manby
中科院分区：
文献类型：
--
作者：
A. J. May;F. Manby
MP2-R12类理论的一个变体是使用任意的geminal函数代替R12。积分推导出的情况下，在电子间的距离的高斯函数的基础上，其中的孪扩大。递归关系的推导，不依赖于指数的高斯geminals，允许大部分的集成工作后，在Geminal扩展求和。样品计算在不同层次的显式相关MP2理论的He，Ne，和水。
A variant of the MP2-R12 class of theories is introduced using an arbitrary geminal function in the place of r12. Integrals are derived for the case where the geminal is expanded in a basis of Gaussian functions in the interelectronic distance. Recurrence relations are derived that do not depend on the exponents of the Gaussian geminals, allowing much of the integration work to be performed after summations over the geminal expansion. Sample calculations at various levels of explicitly correlated MP2 theory are presented for He, Ne, and water.