The constrained space orbital variation analysis for periodic ab initio calculations.
The constrained space orbital variation analysis for periodic ab initio calculations.
复制标题
用于周期性从头计算的约束空间轨道变化分析。
DOI：
10.1063/1.2198528
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发表时间：
2006
期刊：
影响因子：
--
通讯作者：
J. Sanz
中科院分区：
文献类型：
--
作者：
N. Cruz Hernández;C. Zicovich;J. Sanz
在周期从头计算CRYSTAL03程序中实现了用于相互作用能分析的约束空间轨道变分(CSOV)方法。该方法允许将由周期模型依次表示的两个相互作用的化学实体的能量划分为考虑静电效应、相互极化和电荷转移的贡献。这种实现允许人们在Hartree-Fock和密度泛函理论水平上进行分析，在密度泛函理论水平上，可以使用最流行的交换-关联泛函。作为例子，我们考虑了CO与MgO(001)表面相互作用的分析。正如支持的几乎完全离子特性所预期的那样，我们的周期性CSOV结果与以前使用嵌入式集群方法获得的结果总体上一致，表明了本实施的可靠性。
The constrained space orbital variation (CSOV) method for the analysis of the interaction energy has been implemented in the periodic ab initio CRYSTAL03 code. The method allows for the partition of the energy of two interacting chemical entities, represented in turn by periodic models, into contributions which account for electrostatic effects, mutual polarization and charge transfer. The implementation permits one to carry out the analysis both at the Hartree-Fock and density functional theory levels, where in the latter the most popular exchange-correlation functionals can be used. As an illustrating example, the analysis of the interaction between CO and the MgO (001) surface has been considered. As expected by the almost fully ionic character of the support, our periodic CSOV results, in general agree with those previously obtained using the embedded cluster approach, showing the reliability of the present implementation.