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Published 20 hours ago • verified publisher icon QChASM

libXC functional bug

Open joegair opened this issue 9 months ago • 0 comments

As requested, here is the bug report. method 'LibXC(DSD-PBEB95-D3)' may not be available in orca if this is incorrect, please submit a bug report at https://github.com/QChASM/AaronTools.py/issues possible misspelling of: DSD-PBEB95 revDSD-PBEP2021-D4 DSD-PBEP86 LC-PBE revDOD-PBEP86-D4

DSD-PBEB95-D3 is included in orca6 when called via ! LibXC(functional) https://www.faccts.de/docs/orca/6.0/manual/contents/detailed/model.html#simple-input-of-libxc-functionals

joegair avatar Feb 09 '25 10:02 joegair