期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 11, 期 11, 页码 5219-5228出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.5b00720
关键词
-
资金
- National Science Foundation [EPS-0903806]
- Ministerio de Economia y Competitividad (MINECO) of Spain [CTQ2012-36195, RYC2011-08918]
- Generalitat de Catalunya (GENCAT) [SGR2014-1189]
- European Research Council (ERC) [EnLight-277755]
- State of Kansas through the Kansas Board of Regents
Quantum mechanical (QM) calculations of electronic couplings provide great insights for the study of resonance energy transfer (RET). However, most of these calculations rely on approximate QM methods due to the computational limitations imposed by the size of typical donor acceptor systems. In this work, we present a novel implementation that allows computing electronic couplings at the coupled cluster singles and doubles (CCSD) level of theory. Solvent effects are also taken into account through the polarizable continuum model (PCM). As a test case, we use a dimer of indole, a common model system for tryptophan, which is routinely used as an intrinsic fluorophore in Forster resonance energy transfer studies. We consider two bright pi -> pi* states, one of which has charge transfer character. Lastly, the results are compared with those obtained by applying TD-DFT in combination with one of the most popular density functionals, B3LYP.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据