The Molecolab group has a strong know-how in software development, and actively writes highly optimized code to implement the new computational approaches, analyses, and numerical methods in the field of polarizable QM/MM methods, electronic structure, photochemistry and biophysics.
We contribute to the development of several widely used quantum chemistry and molecular dynamics codes, such as Gaussian, CFOUR, NewtonX, and Tinker/TinkerHP.
We also develop in-house software to implement specific methodologies. Our software is released as open-source and can be downloaded from our GitHub page.
If you use our code, and you find it useful, please cite us following the instruction in the repository.

Authors: S. Caprasecca, C. Curutchet and B. Mennucci
PolChat is an ESP charge-fitting tool accounting for molecular polarization through the induced-dipole model.
Theory and manual can be found at
Updated code can be found in our GitHub Page. V4.1.2

Authors: S. Jurinovich, L. Cupellini, C.A. Guido, B. Mennucci
EXAT is a python script to compute excitonic properties of a multichromophoric system and to simulate absorption and circular dichroism spectra.
Theory and implementation details can be found in a dedicated publication [doi: 10.1002/jcc.25118]. Updated code can be found on our GitHub Page. V1.0.1

Authors: L. Cupellini, L. Viani, and B. Mennucci
Python script to compute spectral densities from autocorrelation functions, and the corresponding vibronic spectrum.

Authors: L. Cupellini, S. Caprasecca, C. A. Guido, and B. Mennucci
Python script to compute NTO orbitals and related metrics from Gaussian chk files.
It can compute NTOs from any excited-state method that gives transition density matrices (e.g. EOM-CCSD).

  IR Spect  
Authors: L. Cupellini, S. Jurinovich, and B. Mennucci
Python script to extract frequencies and IR/Raman intensities from Gaussian calculations and to compute the IR spectra.


MOLECOLAB - Research Group at the Department of Chemistry of the University of Pisa
Via Giuseppe Moruzzi, 13 - 56124 Pisa, Italy
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