Hallo everybody, in the last version of espresso I read that, among functionals, there are also hybrid ones, like B3LYP. I did not find further information about it on the manual. Did somebody already use them? How do they work? Is it sufficient to generate a pseudo with a b3lyp functional, and use it in espresso, or are there other things to set up? Is the b3lyp implemented also in "atomic" for pseudos generation? Thank you, Adriano
- [Pw_forum] Hirshfeld charges Leonardo Matheus
- [Pw_forum] Hirshfeld charges Paolo Giannozzi
- [Pw_forum] Hirshfeld Charges Gulcin Kucukdalyan
- [Pw_forum] Hirshfeld Charges Sonu Kumar
- [Pw_forum] Hirshfeld Charges Axel Kohlmeyer
- [Pw_forum] Hirshfeld Charges Stefano de Gironcoli
- [Pw_forum] hibrid functionals Adriano Mosca Conte
- [Pw_forum] hibrid functionals Paolo Giannozzi
