#

bond-analysis

Here is 1 public repository matching this topic...

JackZH26 / BCP-Hessian-MO-Decomposition

Per-Molecular-Orbital Decomposition of QTAIM Bond Critical Point Density Hessian: Algorithm and 102-Compound Benchmark Data

computational-chemistry scientific-computing quantum-chemistry electron-density bader qtaim pyscf theoretical-chemistry molecular-orbitals bond-analysis

Updated Apr 26, 2026
Python

Improve this page

Add a description, image, and links to the bond-analysis topic page so that developers can more easily learn about it.

Curate this topic

Add this topic to your repo

To associate your repository with the bond-analysis topic, visit your repo's landing page and select "manage topics."