证明了非正交轨道优化耦合团簇模型收敛于全组态相互作用
Demonstrating that the non orthogonal orbital optimized coupled cluster model converges to full configuration interaction
摘要：
耦合簇（CC）方法是量子化学中最准确的方法之一。然而，标准的CC线性响应公式不是规范不变的，从而导致错误时，如光学旋转和电子圆二色性建模属性。在CC拉格朗日量中加入显式的么正轨道转动使得线性响应函数具有规范不变，但在非截断极限下得到的模型并不等价于全组态相互作用（FCI）.在这方面的贡献，这样的方法进行了简要的讨论，它表明，使用非正交轨道变换，如非正交轨道优化CC（NOCC）的方法，可以收敛到FCI在未截断的限制。这在文献中有争议。
英文摘要：
Coupled cluster (CC) methods are among the most accurate methods in quantum chemistry. However, the standard CC linear response formulation is not gauge invariant resulting in errors when modelling properties like optical rotation and electron circular dichroism. Including an explicit unitary orbital rotation in the CC Lagrangian makes the linear response function gauge invariant, but the resulting models are not equivalent to full configuration interaction (FCI) in the untruncated limit. In this contribution, such methods are briefly discussed and it is demonstrated that methods using a nonorthogonal orbital transformation, such as nonorthogonal orbital optimized CC (NOCC), can converge to FCI in the untruncated limit. This has been disputed in the literature.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
