Detailed documentation can be found at https://ifilot.github.io/ppmil/.
Evaluate molecular integrals purely in Python, without the need of any compiled libraries.
Note that this project is still under development. Currently, the following molecular integrals are implemented:
- Overlap integrals
- Kinetic integrals
- Nuclear integrals
- Dipole integrals
- Two-electron integrals
And also the following geometric derivatives:
- Overlap derivatives
- Kinetic derivatives
- Nuclear derivatives
- Two-electron integrals