The QM/MM approach for wavefunctions, energies and response functions within self-consistent field and coupled cluster theories
The QM/MM approach for wavefunctions, energies and response functions within self-consistent field and coupled cluster theories
复制标题
自洽场和耦合簇理论中的波函数、能量和响应函数的 QM/MM 方法
DOI：
--
复制
发表时间：
2002
期刊：
影响因子：
--
通讯作者：
O. Christiansen
中科院分区：
文献类型：
--
作者：
J. Kongsted;A. Osted;K. Mikkelsen;O. Christiansen
本文介绍了耦合簇/分子力学（CC/MM）和自洽场/分子力学（SCF/MM）的波函数、能量和响应特性研究方法。推导了两种物理上不同的理论，即平均场和直接场相互作用方法，以及变分和非变分波函数和能量的优化条件的表达式。推导了CC/MM和SCF/MM两种理论水平下的线性响应函数，并与真空响应函数进行了比较。
This paper presents the coupled cluster/molecular mechanics (CC/MM) and self-consistent field/molecular mechanics (SCF/MM) approaches for wavefunctions, energies and response properties. Two physically different theories are derived, the mean-field and the direct-field interaction approaches, together with expressions for the optimization condition of both variational and non-variational wavefunctions and energies. Also derived are the linear response functions at the CC/MM and SCF/MM levels of theory, and the expressions are compared with the vacuum response functions.