Electronically excited state geometries and vibrational frequencies calculated using the algebraic diagrammatic construction scheme for the polarization propagator
| Autor: | Magnus W. D. Hanson-Heine, Michael W. George, Nicholas A. Besley |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Physics
010304 chemical physics Ab initio General Physics and Astronomy Propagator 02 engineering and technology 021001 nanoscience & nanotechnology Polarization (waves) 01 natural sciences Diagrammatic reasoning Quantum mechanics Excited state 0103 physical sciences Singlet state Physical and Theoretical Chemistry Algebraic number 0210 nano-technology Scaling |
| Zdroj: | Chemical Physics Letters. 726:62-68 |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/j.cplett.2019.04.038 |
| Popis: | The algebraic diagrammatic construction (ADC) scheme for the polarization propagator provides a series of ab initio methods for the calculation of electronically excited states. Here we examine the accuracy of these methods for calculating excited state geometries and excited state harmonic vibrational frequencies for open-shell singlet excited states. A range of ADC methods have been assessed up to third-order, including both the strict and extended second-order schemes and spin-opposite scaling. Third-order ADC is found to provide a high level of agreement for both the experimental excited state geometry and frequency values, while second-order ADC is improved using spin-opposite scaling. |
| Databáze: | OpenAIRE |
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