Selected Non-Orthogonal Configuration Interaction with Singles and Doubles.

Author: Chong Sun email

Features

1. NOCI with FED and ResHF using ADAM optimization provided in the Jax package.
2. Compression of CISD with non-orthognal Slater determinants (NOSDs).
3. Selecting NOSDs based on metric and energy contributions.

Installation

Required packages

1. The package is written with Python3.9. It is advisable to create a conda environment by

conda create -n env_name python=3.9

2. PySCF, interface to quantum chemistry.
3. Jax, Jaxlib, Optax, optimization and fast array algebra.

Installation from GitHub

First get the Python package from GitHub by

git clone https://github.com/sunchong137/noci_jax.git

Then go the to the source directory

cd noci_jax

Lastly, install with pip

pip install -e .

Running SNOCISD

In the examples folder, various examples are provided.

Citing SNOCISD

If you use this package, please cite our paper.

@article{sun2024snocisd,
author = {Sun, Chong and Gao, Fei and Scuseria, Gustavo E.},
title = {Selected Nonorthogonal Configuration Interaction with Compressed Single and Double Excitations},
journal = {Journal of Chemical Theory and Computation},
volume = {20},
number = {9},
pages = {3741-3748},
year = {2024},
doi = {10.1021/acs.jctc.4c00240},
}