Quantum chemistry and solid state physics software package
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Updated
Jul 18, 2024 - Fortran
Quantum chemistry and solid state physics software package
NWChem: Open Source High-Performance Computational Chemistry
Orbital transfer and automatic multi-reference calculation for quantum chemistry
Generate Kinetic Energy Operators (KEO) with curvilinear coordinates (z-matrix, polyspherical ...)
QuAcK: a software for emerging quantum electronic structure methods
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
Light-weight tight-binding framework
Semiempirical Extended Tight-Binding Program Package
Main repository for the CP-PAW code
This module enables to use potentials extracted from the literature. It has the following features: * One or several degrees of freedom * One or several electronic states * For each electronic state, the energy, gradient and hessian can be obtained in the diabatic or adiabatic representations
forked from CMSI SMASH dev 2.30, using this repo to try and incorporate ddpcm, nothing is working, this is just holding the code for me whilst i work on it. I do NOT own any of this code, its very good fortran mind you. However, 2 electron integrals are complex and this will take ages.
reimplementation of the DFT-D3 program
(just a demo now)An open-source package based on ab-initio Quantum Chemistry methods.
The Merced Quantum Chemistry Package
A massively parallel library for computing the functions of sparse matrices.
Resources for teaching quantum chemistry courses in Bonn
Molecular Orbital PACkage
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.
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