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A Simple Range-Separated Double-Hybrid Density Functional Theory for Excited States
[Image: see text] A simple and robust range-separated (RS) double-hybrid (DH) time-dependent density functional approach is presented for the accurate calculation of excitation energies of molecules within the Tamm–Dancoff approximation. The scheme can be considered as an excited-state extension of...
שמור ב:
| הוצא לאור ב: | J Chem Theory Comput |
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| Main Authors: | , |
| פורמט: | Artigo |
| שפה: | Inglês |
| יצא לאור: |
American Chemical Society
2021
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| גישה מקוונת: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7884002/ https://ncbi.nlm.nih.gov/pubmed/33400872 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c01135 |
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