| Autor: |
Lefrancois, Daniel, Wormit, Michael, Dreuw, Andreas |
| Předmět: |
|
| Zdroj: |
Journal of Chemical Physics; 2015, Vol. 143 Issue 12, p1-10, 10p, 2 Diagrams, 3 Charts, 5 Graphs |
| Abstrakt: |
For the investigation of molecular systems with electronic ground states exhibiting multi-reference character, a spin-flip (SF) version of the algebraic diagrammatic construction (ADC) scheme for the polarization propagator up to third order perturbation theory (SF-ADC(3)) is derived via the intermediate state representation and implemented into our existing ADC computer program adcman. The accuracy of these new SF-ADC(n) approaches is tested on typical situations, in which the ground state acquires multi-reference character, like bond breaking of H2 and HF, the torsional motion of ethylene, and the excited states of rectangular and square-planar cyclobutadiene. Overall, the results of SF-ADC(n) reveal an accurate description of these systems in comparison with standard multireference methods. Thus, the spin-flip versions of ADC are easy-to-use methods for the calculation of "few-reference" systems, which possess a stable single-reference triplet ground state. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
|
