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Computational Spectroscopy


Program for simulating linear absorption, SFG, population transfer, 2DIR, 2DUVvis, and 2DSFG. Available via github or request from author. Download NISE3 from github. For most applications the it is recommended using our new programme NISE 2017, see below.

NISE 2017

This programme is the next generation software for Computational Spectrocopy. It allows simulating linear absorption, linear dichroism, luminesence, population transfer, 2DIR, 2DUVvis, and provides a number of analysis techniques. The program allows use of MPI and OpenMP for efficient parallel computations. Download at github.

NISE Tutorials

A number of tutorial examples have been created for NISE. Download them at github. The examples include a simple dimer system, and models of the LH2, FMO, and LHCII light-harvesting systems.


Interface program for GROMACS, AMBER, CHARMM, etc. for constructing the amide I Hamiltonian, transition dipoles and transition polarizabilities as needed for simulating amide I spectra with the NISE3 program. Available via github or on request from author. Download AIM from github.