Name
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 CrO2Cl2 complex. |
Year | DOI | Venue |
|---|---|---|
2020 | 10.1002/jcc.26196 | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | DocType | Volume |
generalized Hartree-Fock, generalized Kohn-Sham, natural transition orbitals, relativistic methods, TDDFT, two-component electronic structure method | Journal | 41 |
Issue | ISSN | Citations |
16 | 0192-8651 | 0 |
PageRank | References | Authors |
0.34 | 0 | 2 |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Joseph M Kasper | 1 | 0 | 0.34 |
| Xiaosong Li | 2 | 1 | 2.09 |