serenity
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qcserenity
The release-only repository of the subsystem focused quantum chemistry code Serenity
Requesting r2SCAN-3c. It would quite useful for larger molecular calculations. https://doi.org/10.1063/5.0040021 A suggestion for the manual: an example giving best options at explicitly solvated mini-protein scale (1000 to 2500 atoms...
Johannes Neugebauer contacted me about the use of Libxc in Serenity, but it appears that the use of Libxc or the employed functionals is not documented to the users of...
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The release-only repository of the subsystem focused quantum chemistry code Serenity