Robert W. Góra's repositories
MoBioTools
A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories.
benchmark-qm
Let's benchmark quantum chemistry packages!
cefine
commandline define
clmb
Coulomb Python Project (CLMB)
qc-workshop
Quantum Chemistry Workshop
cclib
Parsers and algorithms for computational chemistry logfiles
fcc_tools
Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)
GAMMCOR
gammcor code
ktikz
KtikZ provides a nice user interface for making pictures using TikZ.
Matlab_Real_Space
Electronic structure code for molecules and clusters
MESS
Master Equation system solver for determining (P,T)-dependent phenomenological rate constants
molfc
A package for the computation of electronic spectra in the harmonic approximation.
mtheme-1
A modern LaTeX Beamer theme
NAST
Nonadiabatic statistical theory package for predicting kinetics of spin-dependent processes
NEMO
Absorption, fluorescence and phosphorescence spectrum simulations. Intersystem crossing (ISC) rate calculations. Förster radius and singlet exciton diffusion length estimates. Interfaces with QChem.
OpenMolcas
The official OpenMolcas repository is at https://gitlab.com/Molcas/OpenMolcas, this is only a mirror. OpenMolcas is a quantum chemistry software package. The key feature of OpenMolcas is the multiconfigurational approach to the electronic structure.
Pilgrim
A thermal rate constant calculator and kinetics Monte Carlo Simulator
PyFREC
PyFREC 2.0 is the excitation energy transfer modeling software.
pyQRC
Quick Reaction Coordinate using Python
sfmodelling
rate modelling for singlet fission systems
solver
Notebooks for the python tutorials of my youtube channel. See specific youtube video for link to specifc notebook.
triplet-pair-states
Spin physics and dynamics of triplet-pair states.
UFGTeX-Presentation
A Latex Template to presentations from UFG - Federal University of Goiás