MolFC is a software package that can calculate Franck-Condon integrals for non-linear molecular systems and simulate electronic spectra in the harmonic approximation including normal mode displacements and Duschinsky effects.
- R. Borrelli, A. Capobianco and A. Peluso J. Phys. Chem. A 116 9934 (2012).
- R. Borrelli and A. Peluso J. Chem. Phys. 125, 194308 (2006).
- R. Borrelli and A. Peluso J. Chem. Phys. 129, 064116 (2008).
- R. Borrelli and A. Peluso J. Chem. Phys. 119, 16 (2003).
- R. Borrelli, A. Capobianco, A. Peluso, Can. J. Chem., 91, 495 (2013).
##Downloading the code
To clone the repository, you can simply run
git clone --recursive git://github.com/rborrelli/molfc.git
To update to the latest version, run
git pull
##Prerequisites
It is highly recommended that you use the Intel Fortran Compiler releases 15.0 or laters. **Gfortran compatibility is not guaranteed at the moment. The code won't compile with gfortran version <= 4.9. Minimum gfortran version is 5.0.
##Installing the package The installation of the package is done via cmake. Follow the instructions in the INSTALL file.