This list includes software developed by group members and selected external resources referenced by QuantChemDev, Daniel Reta, and the Molecular Electronic Structure Group.
DoNOF
Developed by group members
DoNOF is an open-source FORTRAN implementation of natural-orbital-functional-based methods for quantum chemistry.
MasterMSM
Developed by group members
Code for building master equation (Markov state) models of molecular kinetics.
PREFUR
Developed by group members
Algorithms for predicting folding and unfolding rates of single-domain, two-state proteins.
hdbMSM
Developed by group members
Notebooks for building Markov state models from molecular simulation trajectories clustered with HDBSCAN.
ESI-3D
Developed by group members
Calculates electron-delocalization and aromaticity indices using Hilbert-space or real-space partitioning. Contact Eduard Matito for the latest version.
ESIpy
Developed by group members
Python package for studying electron delocalization with Hilbert-space and real-space partitioning schemes; it includes many of the features of ESI-3D.
DMn
Developed by group members
Computes arbitrary-order density matrices from CSF or Slater-determinant expansions of CASSCF or CI calculations. Contact Eduard Matito for the latest version.
APOST3D
Developed by group members
Analyzes atomic populations, bond orders, local spin, and effective oxidation states.
CC-FIT2
Developed by group members
Python tools to fit AC susceptibilities and DC magnetization decays, extract susceptibility from waveform data, and analyze magnetic relaxation times and their temperature dependence.
pyQchem
Developed by group members
Python interface for running and working with Q-Chem.
qchem_parsers
Developed by group members
Python parsers for Q-Chem output files.
kimonet
Developed by group members
Simulates exciton dynamics using a kinetic Monte Carlo algorithm.
GroMorG
Developed by group members
Automates molecular-dynamics calculations for small organic molecules using GROMACS.
DynaPhoPy
Developed by group members
Computes anharmonic phonon properties using the normal-mode decomposition technique.
phonoLAMMPS
Developed by group members
Performs phonon calculations using LAMMPS, Tinker, or GROMACS.
PoSym
Developed by group members
Analyzes the symmetry of theoretical-chemistry objects, including normal modes, molecular orbitals, operators, and densities.
WfnSym
Developed by group members
Analyzes the symmetry of wavefunctions, molecular orbitals, and electronic densities.
Avogadro (RAS-CI fork)
Developed by group members
Customized Avogadro version for visualizing natural orbitals and fractional-occupation densities from Q-Chem RAS-CI calculations.
Q-Chem
External software with group development
General-purpose electronic-structure software in which group members actively develop RAS-CI methods.