内禀轨道到Kramers配对四元数旋量、分子碎片和价虚旋量的推广
Generalization of intrinsic orbitals to Kramers-paired quaternion spinors, molecular fragments and valence virtual spinors
摘要：
分子轨道的定域化在化学键（和反键）的表示和平均场近似以外的定域相关处理中具有重要意义。本文推广了内禀原子轨道和成键轨道[G. Knizia，J. Chem. 2013，9，11，4834-4843]涉及使用复数和四元数旋量的相对论应用，以及涉及分子碎片而不是仅原子碎片。通过执行奇异值分解，我们展示了如何本地化价虚轨道可以表示在这个内在的最小基础。我们证明了我们的方法，从简单的情况下，如苯，丙烯酸和二茂铁分子的系统越来越复杂，然后演示使用分子片段和包含相对论效应的复合物含有重元素，如碲，铱和<$。上述方案被实施到与几个不同的量子化学包接口的独立程序中。
英文摘要：
Localization of molecular orbitals finds its importance in the representation of chemical bonding (and anti-bonding) and in the local correlation treatments beyond mean-field approximation. In this paper, we generalize the intrinsic atomic and bonding orbitals [G. Knizia, J. Chem. Theory Comput. 2013, 9, 11, 4834-4843] to relativistic applications using complex and quaternion spinors, as well as to molecular fragments instead of atomic fragments only. By performing a singular value decomposition, we show how localized valence virtual orbitals can be expressed in this intrinsic minimal basis. We demonstrate our method on systems of increasing complexity, starting from simple cases such as benzene, acrylic-acid and ferrocene molecules, and then demonstrating the use of molecular fragments and inclusion of relativistic effects for complexes containing heavy elements such as tellurium, iridium and astatine. The aforementioned scheme is implemented into a standalone program interfaced with several different quantum chemistry packages.
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