The main repository of Open Quantum Platform (OpenQP) maintained by Choi Group at KNU.

Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional Theory (DFT) formalism. It is a fork of the Qbox code by Francois Gygi.

Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters

Real-time TDDFT for Quantum-Espresso

Time Dependent DFT in Tamm-Dancoff Approximation

Theoretical UV-Vis and Excitation Spectrum using DFT and TDDFT with PySCF

RTEST is a Python package for simulating the electronic response of molecules to lasers by means of real-time electronic structure theory.

Chebyshev propagator for RT-TDDFT module in NWChem

QMol-grid provides a MATLAB suite of routines for performing quantum-mechanical simulations in atomic and molecular systems.

Render Gaussian cube files using Blender and Python

W-SLDA Toolkit: A self-consistent numerical solver for problems governed by equations formally equivalent to the Bogoliubov-de Gennes framework.

creating summaries from excited state calculations from different QC software

Official repository of the QuantumLaP MSCA H2020 project

Ph.D. in Theoretical and Computational Chemistry at IIT Kharagpur, PDRA-I at SNBNCBS, PDF-I at IIT Bombay, PDF-II at uOttawa, Visiting at UW

Visualize ORCA UV-Vis absorption spectra and distinguish the contribution of each root to the total spectrum

Provides tools for carrying out time-dependent transport calculations within the framework of nonequilibrium Greens function theory. Usecases are nanoelectronic device simulation during strong-field excitation. The paper can be found here: https://un5n689pgj7rc.julianrbryant.com/10.1016/j.cpc.2026.110087

Tools for studying excited state energy surfaces based on the ORCA program

Correlation Integral

Bash script to parse Gaussian 16 output files. Extracts energies (SCF, TD-DFT, thermochemistry) and HOMO-LUMO orbitals. Processes all .log/.out files in directory, outputs CSV. Easy to use, no dependencies//Script per file output Gaussian 16. Estrae energie e orbitali HOMO-LUMO. Elabora tutti i file .log/.out, crea CSV. Facile uso.

A Python command-line toolkit for the end-to-end analysis of Q-Chem TDDFT calculations, bridging spectral features to representative molecular structures.