The construction of modified virtual orbitals (MVO’s) which are suited for configuration interaction calculations
The construction of modified virtual orbitals (MVO’s) which are suited for configuration interaction calculations
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适合构型相互作用计算的修改虚拟轨道（MVO）的构建
DOI：
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发表时间：
1980
期刊：
影响因子：
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通讯作者：
C. Bauschlicher
中科院分区：
文献类型：
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作者：
C. Bauschlicher
本文提出了一种构造修正虚轨道（MVO）的简单方法，只需一次SCF迭代。对H_2O、Ar和CH_2两个态的实验计算表明，对于CI水平上的轨道截断，MVO的效率远高于标准SCF虚轨道或改进的SCF虚轨道（IVO），在某些情况下接近自然轨道的效率. MVO的被证明是合适的配置选择的基础上的能量贡献。CI波函数被观察到更紧凑的MVO的，允许更好地解释的结果。
A simple method, requiring the work of a single SCF iteration, is presented for the construction of modified virtual orbitals (MVO’s). Test calculations on H2O, Ar, and two states of CH2 show that for the truncation of orbitals at the CI level, the MVO’s are far more efficient than canonical SCF virtual orbitals or such related SCF virtuals as improved virtual orbitals (IVO’s) and for some cases approach the efficiency of natural orbitals. MVO’s are shown to be suitable for configuration selection based on energy contributions. The CI wave function is observed to be more compact with MVO’s, allowing better interpretation of the results.