Quantum chemistry and solid state physics software package
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Updated
Aug 18, 2024 - Fortran
Quantum chemistry and solid state physics software package
NWChem: Open Source High-Performance Computational Chemistry
Semiempirical Extended Tight-Binding Program Package
The Merced Quantum Chemistry Package
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
Light-weight tight-binding framework
Molecular Orbital PACkage
General Relativistic Atomic Structure Package
reimplementation of the DFT-D3 program
Official Repository of the Optados code
Open source stochastic quantum chemistry
Solution of Hartree-Fock equations within Pople's STO-3G basis set
Tight-binding parameter fitting package (TBFIT) for Slater-Koster method
stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)
FLOSIC code is used for performing self-interaction corrected (SIC) density functional approximation calculations. Fermi Löwdin orbital implementation of Perdew-Zunger SIC scheme is used in the software.
Two-Dimensional Finite Difference Hartree-Fock Program
Resources for teaching quantum chemistry courses in Bonn
A massively parallel library for computing the functions of sparse matrices.
QuAcK: a software for emerging quantum electronic structure methods
Main repository for the CP-PAW code
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