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robashaw / libecpint

A C++ library for the efficient evaluation of integrals over effective core potentials.
MIT License
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B-field derivatives #57

Open jkn93 opened 1 year ago

jkn93 commented 1 year ago

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...

robashaw commented 1 year ago

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