Skip to content

Conversation

@scemama
Copy link
Member

@scemama scemama commented Nov 25, 2024

This PR should fix all the problems between PySCF and QP2. Most of them came from a normalization factor of spherical orbitals that was nor properly propagated to the cartesian in the conversion.

@q-posev q-posev merged commit b1f4240 into master Nov 25, 2024
1 check passed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

3 participants