EXAT: EXcitonic analysis tool,Journal of Computational Chemistry

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EXAT: EXcitonic analysis tool
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2017-11-19 , DOI: 10.1002/jcc.25118
Sandro Jurinovich ₁ , Lorenzo Cupellini ₁ , Ciro A. Guido ₂ , Benedetta Mennucci ₁

Affiliation

We introduce EXcitonic Analysis Tool (EXAT), a program able to compute optical spectra of large excitonic systems directly from the output of quantum mechanical calculations performed with the popular Gaussian 16 package. The software is able to combine in an excitonic scheme the single‐chromophore properties and exciton couplings to simulate energies, coefficients, and excitonic spectra (UV‐vis, CD, and LD). The effect of the environment can also be included using a Polarizable Continuum Model. EXAT also presents a simple graphical user interface, which shows on‐screen both site and exciton properties. To show the potential of the method, we report two applications on a a chiral perturbed BODIPY system and DNA G‐quadruplexes, respectively. The program is available online at http://molecolab.dcci.unipi.it/tools/. © 2017 Wiley Periodicals, Inc.

中文翻译：

EXAT：激子分析工具

我们介绍了激子分析工具 (EXAT)，该程序能够直接从使用流行的 Gaussian 16 包执行的量子力学计算的输出来计算大型激子系统的光谱。该软件能够在激子方案中结合单发色团特性和激子耦合来模拟能量、系数和激子光谱（UV-vis、CD 和 LD）。使用可极化连续介质模型也可以包括环境的影响。EXAT 还提供了一个简单的图形用户界面，它在屏幕上显示站点和激子属性。为了展示该方法的潜力，我们分别报告了手性扰动 BODIPY 系统和 DNA G-四链体的两个应用。该程序可在 http://molecolab.dcci.unipi.it/tools/ 在线获得。© 2017 威利期刊公司。

更新日期：2017-11-19

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