FRETTY

FRETTY

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FRETTY computes the excitation energy transfer (EET) rate according to Fermi Golden rule first order perturbation theory. It implements the expression known as Förster resonance energy transfer (FRET) rate.

It is written in Fortran 90 apart few routines that are written in Fortran 77. Different models are adopted to compute the electronic coupling: dipolar interaction, Coulomb interaction between transition charges and Coulomb interaction between transition densities. For the latter case, FRETTY implements the transition density cube (TDC) method presented in:

B. P. Krueger, G. D. Scholes, G. R. Fleming, The Journal of Physical Chemistry B 102, 5378 (1998) (DOI: 10.1021/jp9811171).

FRETTY has been employed to obtain the results reported in:

I. Tosi, M. Segado Centellas, E. Campioli, A. Iagatti, A. Lapini, C. Sissa, L. Baldini, C. Cappelli, M. Di Donato, F. Sansone, F. Santoro, F. Terenziani ChemPhysChem 2016, 17, 1 – 22 (DOI: 10.1002/cphc.201501065)

This program is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation (version3).

For further information please contact Fabrizio Santoro.

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