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conceptual-dft

Here are 4 public repositories matching this topic...

theochem / chemtools

A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.

conceptual-dft population-analysis atoms-in-molecules molecular-orbital-theory density-matrices kinetic-energy-density

Updated Sep 9, 2026
Python

theochem / cuGBasis

High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.

python gpu quantum cuda computational-chemistry quantum-chemistry electron-density conceptual-dft atoms-in-molecules qtaim theoretical-chemistry

Updated Jan 14, 2026
Cuda

javialra97 / autoCDFT

an automated c-DFT analysis

chemistry conceptual-dft

Updated Dec 3, 2019
Python

Padalher / CADMIA

Command-line suite for the reactivity and adsorption of nanoclusters from ORCA and Gaussian outputs: conceptual DFT, structure, adsorption energetics, stability and provenance.

python3 density-functional-theory gaussian computational-chemistry adsorption conceptual-dft orca-quantum-chemistry nanoclusters heterogeneous-catalysis fukui-functions

Updated Oct 31, 2026
Python

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