README.md

ase-psi4

A simple ase calculator for psi4. You can load it and instantiate it the way you would any other ase calculator. The implemented methods are get_forces and get_potential_energy. You can also access the in built psi4 module with calc.psi4.

Installation

You'll need psi4 to use this package, the easiest way to get that is with conda:

conda install -c psi4 psi4 

You can install this package quite simply with pip:

pip install git+https://github.com/medford-group/ase-psi4

or alternatively you can clone it and use setup.py

git clone https://github.com/medford-group/ase-psi4
python setup.py install

Example

from ase_psi4.ase_psi4 import Psi4
from ase.build import molecule
import numpy as np

atoms = molecule('H2O')

calc = Psi4(atoms = atoms,
            xc = 'b3lyp',
            basis = '6-311g_d_p_')

atoms.set_calculator(calc)
print(atoms.get_potential_energy())
print(atoms.get_forces())

Implemented Arguments

Here is a list of the things you can pass into the Psi4 ase calculator with the corresponding default value:

basis: "aug-cc-pvtz"

xc: "hf"

charge: 0

multiplicity: 1

symmetry:'c1'

num_threads: None

have fun!!