A corrected CIS(D∞) method for valence and Rydberg excitation energies
| Autor: | Fan Wang, Zhifan Wang, Minggang Guo, Xingjuan Wang |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Physics
Valence (chemistry) General Physics and Astronomy 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences symbols.namesake Rydberg formula symbols Singlet state Physical and Theoretical Chemistry Atomic physics 0210 nano-technology Wave function Scaling Excitation |
| Zdroj: | Chemical Physics Letters. 730:54-59 |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/j.cplett.2019.05.029 |
| Popis: | CIS(D∞) method provides reasonable valence excitation energies, but fails for Rydberg states. A corrected CIS(D∞) method is proposed where excitation energies are calculated based on the energy expression in EOM-CCSD(2) using wavefunctions from CIS(D∞). Its performance on singlet and triplet valence and Rydberg excitation energies is investigated by comparing with CC3 results. Excitation energies with this method are always overcorrected. On the other hand, reasonable valence and Rydberg excitation energies will be achieved when the energy correction is halved. This method has a non-iterative N6 scaling and can serve as an economical method in studying both valence and Rydberg excitations. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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