This program calculates linear and 2D spectra for a single uncoupled chromophore. The calculation is based on material found in "Concepts and methods of 2D Infrared Spectroscopy" by Peter Hamm and Martin Zanni.

The program can be built using the supplied Makefile. The fftw3 library is required.

The program can be run from the command line using the command:

calc2DIR.exe input.inp

where input.inp is an input file. An example input file is included in this repository. The program requires energy and dipole binary files, the names of which are specified in the input file. These files should be created by the user. For each frame in the trajectory, the energy file should contain first the number of the current frame as an integer, followed by the chromophore energy as a float. For each frame in the trajectory, the dipole file should contain first the number of the current frame as an integer, followed by the x, y and z components of the chromophore's dipole moment as floats. If it is not clear how these files should be formated from this README, check the source code subroutines readDfile and readEfile to see how the program handles reading these files.

Also included is a tutorial folder. The run script will generate energy and dipole files according to the parameters specified in that file. The back end program stochastic generates correlated random energies and writes energy and dipole binary files that can be used as input. This program is based off of the stochastic program developed by T.L.C Jansen to simulate the Hamiltonian for a coupled dimer. The repository for his 2D IR code (which is more flexible than the one here) can be found here.

This README is very brief. If questions arise, please contact me at nicholasjhestand at gmail.com.