| Autor: |
Nascimento, Daniel R., DePrince III, A. Eugene |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; Nov2019, Vol. 151 Issue 20, pN.PAG-N.PAG, 10p, 1 Diagram, 1 Chart, 4 Graphs |
| Abstrakt: |
A time-dependent (TD) formulation of equation-of-motion (EOM) coupled-cluster (CC) theory is developed, which, unlike other similar TD-EOM-CC approaches [D. R. Nascimento and A. E. DePrince III, J. Chem. Theory Comput. 12, 5834–5840 (2016)], can be applied to any type of linear electronic spectroscopy. The TD-EOM-CC method is formally equivalent to the standard frequency-domain formulation of EOM-CC theory, with a potential computational advantage of a comparatively low memory footprint. This general TD-EOM-CC framework is applied to the linear absorption and electric circular dichroism spectra of several small oxirane derivatives. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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