A Python reference implementation for including explicit magnetic fields in quantum chemical calculations. Current capabilities include:
- Complex Hartree-Fock (HF), Second-Order Møller-Plesset (MP2), and Configuration Interaction Doubles (CID)
- Atomic axial tensors via numerical derivatives of wave functions
- Vibrational Circular Dichroism spectra for (very) small molecules using HF, MP2 and CID wave functions
This repository is currently under development. To do a developmental install, download this repository and type pip install -e . in the repository directory.
This package requires the following:
Copyright (c) 2024, T. Daniel Crawford
Project structure based on the MolSSI's Computational Molecular Science Python Cookiecutter version 1.1.