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.
Other
Internal technical documents & development info (link)
