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
The main repository of Open Quantum Platform (OpenQP) maintained by Choi Group at KNU.
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
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
creating summaries from excited state calculations from different QC software
W-SLDA Toolkit: Self-consistent solver of mathematical problems which have structure formally equivalent to Bogoliubov-de Gennes equations.
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
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.
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