excited-states
There are 16 repositories under excited-states topic.
eljost/pysisyphus
Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
votca/votca
The source of the votca-csg and xtp packages
votca/xtp
GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems
grimme-lab/stda
stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)
grimme-lab/xtb4stda
sTDA-xTB Hamiltonian for ground state
aimat-lab/NNsForMD
Neural network class for molecular dynamics to predict potential energy, forces and non-adiabatic couplings.
eljost/td
Parsing and plotting of excited state calculations from Gaussian/Turbomole/ORCA.
SoumenChem/semiemp
SEMIEMP:Open source code for semiempirical qunatum chemistry calculations
eljost/pywfo
Wavefunction overlaps between CI-functions in python.
SoumenChem/Chebyshev
Chebyshev propagator for RT-TDDFT module in NWChem
abelcarreras/kimonet
Kintetic Monte Carlo code to simulate exciton dynamics
eljost/nddia
N/D diabatiziation of adiabatic potential energy curves.
cabenav/Excitations-via-purifications
This is the code of the paper "Excitations of quantum many-body systems via purified ensembles", Phys. Rev. Lett. 129, 066401 (2022).
CompPhotoChem/SPaiNN
Combining SchNet, PaiNN and SHARC – Bridging the Gap between Machine Learning and Photoinduced Dynamics