Origin invariant optical rotation in the length dipole gauge without London atomic orbitals
Origin invariant optical rotation in the length dipole gauge without London atomic orbitals
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DOI：
10.1063/5.0028849
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发表时间：
2020-10-21
影响因子：
4.4
通讯作者：
Caricato, Marco
中科院分区：
文献类型：
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作者：
Caricato, Marco
我们提出了一种在长度偶极子规范中进行原点不变旋光度计算而不依赖于伦敦原子轨道的方法，称为原点不变长度规范[LG(OI)]。LG（OI）方法适用于任何近似波函数或密度泛函方法，但由于缺乏生产级替代方案，因此在这里我们主要关注具有单激励和双激励方法的耦合簇（CC）的实现。初步的数值试验显示了LG（OI）程序的有效性，并表明将原点置于分子质量中心可能不是传统CC-LG计算的最佳选择。
We present an approach to perform origin invariant optical rotation calculations in the length dipole gauge without recourse to London atomic orbitals, called origin invariant length gauge [LG(OI)]. The LG(OI) approach works with any approximate wave function or density functional method, but here we focus on the implementation with the coupled cluster (CC) with single and double excitations method because of the lack of production-level alternatives. Preliminary numerical tests show the efficacy of the LG(OI) procedure and indicate that putting the origin in the center of mass of a molecule may not be an optimal choice for conventional CC-LG calculations.