First order hyperpolarizability with DFT

johal345 · October 19, 2024, 10:20am

Hi,

I was wondering if its possible to calculate the first order hyperpolarizability tensor using DFT with psi4 (will need to benchmark but with gaussian used b3lyp and 6-311G**) ? I’ve been using gaussian on my local university hpc but need to switch for license reasons to make use of time on a external one.

I’ve seen the interface with cfour and ideally don’t want to be switch to coupled cluster.

I’ve also seen the psi4numpy page but not sure if I can use this?

github.com

psi4/psi4numpy/blob/master/Response-Theory/Self-Consistent-Field/beta.py

"""
A reference implementation to compute the first dipole
hyperpolarizability $\beta$ from a restricted HF reference using the
$2n+1$ rule from perturbation theory.

References:
- Equations taken from [Karna:1991:487]
"""

__authors__   =  "Eric J. Berquist"
__credits__   = ["Eric J. Berquist"]

__copyright__ = "(c) 2014-2018, The Psi4NumPy Developers"
__license__   = "BSD-3-Clause"
__date__      = "2017-08-26"

from itertools import permutations, product

import numpy as np
np.set_printoptions(precision=5, linewidth=200, suppress=True)

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Any advice would be appreciated,

Cheers,
Jay