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Custom hybrid functional

Miro Moman


I am modelling an iron-sulfur cluster. To the best of my knowledge, Szilagyi and Winslow (J. Comput. Chem. 2006, 27, 1385-1397) have carried out the most systematic optimisation of DFT functionals for this kind of systems to date.

They recommend using a hybrid functional with 5% HF exchange and 95% density functional exchange supplemented with Perdew's 1986 correlation functional. Can I implement this in Firefly? Which keywords should I use?

If defining custom functionals is not possible, which of the available functionals would you recommend?

Best regards,


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