Projected hybrid orbitals: a general QM/MM method.
Projected hybrid orbitals: a general QM/MM method.
复制标题
投影混合轨道：通用 QM/MM 方法。
DOI：
10.1021/jp507983u
复制
发表时间：
2015
期刊：
影响因子：
--
通讯作者：
Gao,Jiali
中科院分区：
文献类型：
--
作者：
Wang,Yingjie;Gao,Jiali
采用投影杂化轨道（PHO）方法模拟了量子力学和分子力学混合（QM/MM）体系中的共价边界。PHO方法可用于从头算波函数理论和密度泛函理论中，具有任何基组，而无需引入系统相关的参数。在该方法中，在边界原子上引入一个次级基组，形成一组杂化原子轨道。将用于QM子系统的边界原子上的主基组投影到次基上，以产生一种表示，该表示提供了对主基组的吸电子能力的良好近似，以平衡QM和MM子系统之间的电子相互作用。PHO方法已经在一系列分子和性质上进行了测试。与从QM计算得到的结果对整个系统的比较表明，本PHO方法是一个强大的和平衡的QM/MM计划，保留了结构和电子性质的QM区域。
A projected hybrid orbital (PHO) method was described to model the covalent boundary in a hybrid quantum mechanical and molecular mechanical (QM/MM) system. The PHO approach can be used in ab initio wave function theory and in density functional theory with any basis set without introducing system-dependent parameters. In this method, a secondary basis set on the boundary atom is introduced to formulate a set of hybrid atomic orbtials. The primary basis set on the boundary atom used for the QM subsystem is projected onto the secondary basis to yield a representation that provides a good approximation to the electron-withdrawing power of the primary basis set to balance electronic interactions between QM and MM subsystems. The PHO method has been tested on a range of molecules and properties. Comparison with results obtained from QM calculations on the entire system shows that the present PHO method is a robust and balanced QM/MM scheme that preserves the structural and electronic properties of the QM region.