MBIS radial moments

feature-request
1

Hi,

I noticed recently that psi4 can now calculate MBIS atomic charges and multipoles, which is great.

Would it be possible to also compute/output the third radial moment of the atomic electron density, ie eq 24 from this paper?: https://pubs.acs.org/doi/10.1021/acs.jctc.6b00456

This would be really valuable for dispersion C6 coefficients, and should be readily accessible from the MBIS partitioned AIM densities.

Thanks!

2

Hi,

Agree, would be nice to have.
I made a github issue: https://github.com/psi4/psi4/issues/2041

1 Like
3

For the sake of organization, Iā€™m going to close this topic. For further discussion, head to the GH link that Holger posted.

At time of writing, the news is that this feature is in development.