ajz34 / Py_xDH
Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization
☆61Updated last year
Alternatives and similar repositories for Py_xDH:
Users that are interested in Py_xDH are comparing it to the libraries listed below
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆18Updated 3 years ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 years ago
- ☆37Updated 2 years ago
- ☆75Updated 2 weeks ago
- Quantum Chemistry Course @ BNU2021☆22Updated 2 years ago
- ☆58Updated 4 months ago
- Solutions for Modern Quantum Chemistry, Szabo & Ostlund☆94Updated 2 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)