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Computational Spectroscopy



NISE2A

Program for simulating linear absorption, SFG, Population transfer, 2DIR, 2DUVvis, and 2DSFG. Available on request.

AmideImaps

Interface program for GROMACS for constructing amide I Hamiltonian, transition dipoles and transition polarizabilities as needed for simulating amide I spectra with the NISE2A program. (Formerly known as tlc_IRcoup).

2DfixPack

Program for adaptive apodization of linear and 2D response. Soon available on request.