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EXAT: EXcitonic analysis tool
Author(s) -
Jurinovich Sandro,
Cupellini Lorenzo,
Guido Ciro A.,
Mennucci Benedetta
Publication year - 2018
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25118
Subject(s) - exciton , chromophore , gaussian , polarizability , spectral line , optical spectra , simple (philosophy) , quantum , software , physics , computer science , computational physics , molecular physics , chemistry , quantum mechanics , molecule , philosophy , epistemology , programming language
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.