Generalization of Intrinsic Orbitals to Kramers-Paired Quaternion Spinors, Molecular Fragments, and Valence Virtual Spinors

نویسندگان

چکیده

Localization of molecular orbitals finds its importance in the representation chemical bonding (and anti-bonding) and local correlation treatments beyond mean-field approximation. In this paper, we generalize intrinsic atomic [G. Knizia, J. Chem. Theory Comput. 2013, 9, 11, 4834-4843] to relativistic applications using complex quaternion spinors, as well fragments instead only. By performing a singular value decomposition, show how localized valence virtual can be expressed minimal basis. We demonstrate our method on systems increasing complexity, starting from simple cases such benzene, acrylic-acid ferrocene molecules, then demonstrating use inclusion effects for complexes containing heavy elements tellurium, iridium astatine. The aforementioned scheme is implemented into standalone program interfaced with several different quantum chemistry packages.

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ژورنال

عنوان ژورنال: Journal of Chemical Theory and Computation

سال: 2021

ISSN: ['1549-9618', '1549-9626']

DOI: https://doi.org/10.1021/acs.jctc.0c00964