Matches in SemOpenAlex for { <https://semopenalex.org/work/W2595734791> ?p ?o ?g. }
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- W2595734791 startingPage "50" @default.
- W2595734791 abstract "Abstract Time-Dependent Density Functional Theory (TD-DFT) calculations in their conventional form, starting from the ground, low-spin state of atoms and atomic ions, have been carried out to examination the precision of excitation energy predictions. Results obtained for several functionals and basis sets have been compared with experimental data and include valence low- and high-spin states. All DFT methods achieve basis sets limits extremely quickly, but produce results that are far from the experimental values. A simple scaling procedure, analogous to that used for IR frequency calculations, is difficult to find. In principle, one can assume that the excitation energy is underestimated. The CIS method is less precise than most of the global hybrid DFT functionals. It also turns out that CIS(D) and TD-DFT methods can give results of similar precision. Consideration of diffusion functions is strongly recommended, even in the case of valence low-spin states. The adiabatic linear response scheme currently used by TD-DFT is a source of problems in the calculation of triplet states." @default.
- W2595734791 created "2017-03-23" @default.
- W2595734791 creator A5048972057 @default.
- W2595734791 date "2017-05-01" @default.
- W2595734791 modified "2023-09-25" @default.
- W2595734791 title "TD-DFT benchmark: Excited states of atoms and atomic ions" @default.
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