This is a list of useful resources that are being used in our group. This includes software that we are developing, external tools that we recommend and links to interesting resources.

Software development

Q-Chem (Homepage)
Q-Chem is a general-purpose electronic structure package. In our group we actively develop RAS-CI method.

pyQchem (GitHub, PyPI)
A python interface for Q-Chem.

qchem_parsers (GitHub)
A collection of python parsers for Q-Chem.

kimonet (GitHub, PyPI)
A software to simulate exciton dynamics using Kinetic Monte Carlo algorithm.

GroMorG (GitHub, PyPI)
A python tool to automate the computation of molecular dynamics simulations of small organic molecules using GROMACS.

DynaPhoPy (GitHub, PyPI)
A software to compute the phonon anharmonic properties by using the normal mode decomposition technique.

phonoLAMMPS (GitHub, PyPI)
A tool to compute phonon calculation using LAMMPS, Tinker and GROMACS.

PoSym (GitHub , PyPI)
A python tool to analyze the symmetry of theoretical chemistry objects: normal modes, molecular orbitals, operators, density.

WfnSym (GitHub , PyPI)
A tool to analyze the symmetry of the wave function, molecular orbitals and electronic density.

Avogadro (GitHub)
A customized version of Avogadro that allows to visualize Natural Orbitals and Fractional Occupation Density (FOD) form RAS-CI calculations as implemented in Q-Chem.

External tools

QUESTDB (Homepage)
A reference database of vertical excitation energies for small- and medium-sized molecules.

VMD (Homepage)
A molecular visualization program for displaying, animating, and analyzing molecular systems using both graphical interface and built-in scripting.


Internal technical documents & development info (link)