论文标题
特定空间区域中的基于能量的分子轨道定位
Energy-Based Molecular Orbital Localization in a Specific Spatial Region
论文作者
论文摘要
我们提出了一个新型的基于能量的定位程序，能够将分子轨道定位到特定的空间区域。该方法应用于包括共轭和非偶联系统在内的几种情况。获得的局部分子轨道用于基于多级Hartree-fock方法的多尺度框架。对于基态性能，例如偶极矩和在耦合群集水平上计算的局部激发能，都可以达到与参考值的几乎完美一致。所提出的方法对于扩展高水平电子相关方法的应用范围很有用。实际上，分子轨道数量减少可能导致相关计算的计算成本大幅降低。
We present a novel energy-based localization procedure able to localize molecular orbitals into specific spatial regions. The method is applied to several cases including both conjugated and non-conjugated systems. The obtained localized molecular orbitals are used in a multiscale framework based on the multilevel Hartree-Fock approach. An almost perfect agreement with reference values is achieved for both ground state properties, such as dipole moments, and local excitation energies calculated at the coupled cluster level. The proposed approach is useful to extend the application range of high level electron correlation methods. In fact, the reduced number of molecular orbitals can lead to a large reduction in the computational cost of correlated calculations.
