| Autor: |
Hršak, Dalibor, Marefat Khah, Alireza, Christiansen, Ove, Hättig, Christof |
| Zdroj: |
Journal of Chemical Theory and Computation; August 2015, Vol. 11 Issue: 8 p3669-3678, 10p |
| Abstrakt: |
We present a novel polarizable embedded resolution-of-identity coupled cluster singles and approximate doubles (PERI-CC2) method for calculation of two-photon absorption (TPA) spectra of large molecular systems. The method was benchmarked for three types of systems: a water-solvated molecule of formamide, a uracil molecule in aqueous solution, and a set of mutants of the channelrhodopsin (ChR) protein. The first test case shows that the PERI-CC2 method is in excellent agreement with the PE-CC2 method and in good agreement with the PE-CCSD method. The uracil test case indicates that the effects of hydrogen bonding on the TPA of a chromophore with the nearest environment is well-described with the PERI-CC2 method. Finally, the ChR calculation shows that the PERI-CC2 method is well-suited and efficient for calculations on proteins with medium-sized chromophores. |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
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