Polarizable Embedded RI-CC2 Method for Two-Photon Absorption Calculations

被引：9

作者：

Hrsak, Dalibor ^{[1
]}

Khah, Alireza Marefat ^{[2
]}

Christiansen, Ove ^{[1
]}

Haettig, Christof ^{[2
]}

机构：

[1] Aarhus Univ, Ctr Oxygen Microscopy & Imaging, DK-8000 Aarhus, Denmark

[2] Ruhr Univ Bochum, Lehrstuhl Theoret Chem, D-44801 Bochum, Germany

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2015年 / 11卷 / 08期

关键词：

AQUEOUS-SOLUTION; EXCITED-STATES; TRANSITION MOMENTS; RESPONSE FUNCTIONS; BASIS-SETS; SPECTRA; RESOLUTION; URACIL; EXCITATION; MECHANICS;

D O I：

10.1021/acs.jctc.5b00496

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 watersolvated 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.

引用

页码：3669 / 3678

页数：10

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