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本文通过引进一组正交的辅助非活性轨道和与它正交的辅助活性轨道,将价键理论方法中的冻核近似推广到轨道非正交的情形,得到了体系能量及其对非活性轨道的梯度解析表达式,简化了价键自洽场方法中非正交轨道能量梯度的计算.该方法的标度为(Na+1)m4,其中Na和m分别是活性轨道和基函数的个数.分析表明,与现有的其他算法相比较,该方法具有更低的计算标度,因而计算效率更高.
In this paper, by introducing a set of orthogonal auxiliary inertia orbitals and the auxiliary activity orbitals orthogonal to it, we generalize the frost-kernel approximation in the valence bond theory method to the orbit non-orthogonal. Orbit, which simplifies the calculation of the non-orthogonal orbital energy gradient in the valence-bond self-consistent field method. The scale of this method is (Na + 1) m4, where Na and m are active orbitals and basis functions, respectively The analysis shows that compared with other existing algorithms, the proposed method has a lower computational scale and is more computationally efficient.