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Published 20 hours ago • verified publisher icon MRChemSoft

Libxc interface?

Open susilehtola opened this issue 1 year ago • 1 comments

Hi,

referring to J. Chem. Phys. 154, 214302 (2021)

we later realized that the BP86 versions in ORCA and MRChem are not identical, implying that a comparison of GTO to MW at the BP86 level would be affected by differences in the implementation of the functional, which our tests indicated could amount to several kcal/mol, when approaching the CBS limit

it sounds like MRChem would greatly benefit from an interface to Libxc which offers a consistent, reusable set of functionals across >40 programs including ORCA. Would you be interested in such an interface?

susilehtola avatar Nov 14 '23 08:11 susilehtola