Software
Programas científicos abertos desenvolvidos pelo grupo. Instale a partir dos repositórios; cada página tem detalhes de uso.
Python module for theoretical chemistry, written in C++ with pybind11 bindings: molecule, atom, supramolecule and output types plus readers/writers for quantum chemistry files.
Computes the overall UV-Vis spectrum contribution from selected molecular dynamics frames, producing overlaid or separated spectra.
Automates the convergence of the electrostatic environment of crystals under the supermolecular methodology, producing a Gaussian input with the converged charge field.
Sinc-DVR solver for the 1D vibrational Schrödinger equation of a diatomic molecule: give it a potential energy curve, get back the vibrational levels, the spectrum and the spectroscopic constants.