Natural transition orbitals for complex two-component excited state calculations.

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ID: 101659
2020
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Abstract
While the natural transition orbital (NTO) method has allowed electronic excitations from time-dependent Hartree-Fock and density functional theory to be viewed in a traditional orbital picture, the extension to multicomponent molecular orbitals such as those used in relativistic two-component methods or generalized Hartree-Fock (GHF) or generalized Kohn-Sham (GKS) is less straightforward due to mixing of spin-components and the inherent inclusion of spin-flip transitions in time-dependent GHF/GKS. An extension of single-component NTOs to the two-component framework is presented, in addition to a brief discussion of the practical aspects of visualizing two-component complex orbitals. Unlike the single-component analog, the method explicitly describes the spin and frequently obtains solutions with several significant orbital pairs. The method is presented using calculations on a mercury atom and a CrO Cl complex.
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Authors Joseph M Kasper, Xiaosong Li
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Journal journal of computational chemistry
Year 2020
DOI
10.1002/jcc.26196
URL
Keywords
tddft generalized hartree-fock generalized kohn-sham natural transition orbitals relativistic methods two-component electronic structure method

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