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Fix PySCF->QP2 transformation #50

Merged
merged 3 commits into from
Nov 25, 2024
Merged

Fix PySCF->QP2 transformation #50

merged 3 commits into from
Nov 25, 2024

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scemama
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@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
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