pyCMF

pyCMF is a Python package for performing Orbital-Optimized Møller-Plesset Perturbation Theory (OB-MP2) calculations. It is built on top of the PySCF library.

Installation

1. Clone the repository:

git clone https://github.com/Quantum-Lab-HCMUS/pyCMF.git
cd pyCMF

2. Install the required dependencies: Create conda enviroment:

conda create -n pycmf python=3.11 anaconda
conda activate pycmf

Now we install the requirements:

pip install -r requirements.txt

Usage

Run main.py to see a simple example of how to use pyCMF to perform a UOBMP2

# Found in main.py
from pycmf.uobmp2 import UOBMP2
from pyscf import scf
from pyscf import gto
mol = gto.Mole()
mol.atom = [
    [8 , (0. , 0.     , 0.)],
    [1 , (0. , -0.757 , 0.587)],
    [1 , (0. , 0.757  , 0.587)]]

mol.basis = 'cc-pvdz'
mol.build()
mf = scf.RHF(mol).run()
mp = UOBMP2(mf)
mp.verbose = 5

License

This project is licensed under the Apache License 2.0 - see the LICENSE file for details.