B-field derivatives #57
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Sorry, I've only just seen this. I will try to check through this and get it merged soon, but I have very limited free time at the moment unfortunately |
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Hi,
I've added a function to evaluate B-field-derivatives for GIAOs, at least for a single shell-pair.
It's been for a Kalium dimer/CRENBL and compared it with nwchem.
Cheers...