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Published 20 hours ago • verified publisher icon aiqm

ccsd(t) forces not included

Open nickjbrowning opened this issue 3 years ago • 1 comments

Hello,

after using your example_loader file, it seems that the ccsd(t)_cbs.forces key is missing from the hd5 dump.

nickjbrowning avatar May 01 '21 09:05 nickjbrowning

Hey @nickjbrowning that CCSD(T)/CBS is a composite method from several calculations. There are no forces for it.

isayev avatar May 01 '21 15:05 isayev