Hi, You can not use hybrid functionals in SIESTA, hopefully in the future this option will be available. It is reasonable to make geometry optimization with non-hybrid functionals (that is much cheaper), and then to switch to other codes with built-in hybrid xc-functionals (e.g., Quantum Espresso, VASP) or to do the whole staff with those codes. Best regards, Péter Süle On Mon, 5 Jul 2010, Guangping Zhang wrote:
HI???Fen Hong LYP is very different from B3LYP.And I think I can not find a good enough functional in siesta to describe Hydrogen-bond in solvent. Can anyone tell me what should I do? Thanks in advance! 2010-07-05 Guangping Zhang a????????: Fen Hong <[email protected]> a??e??ae??e??: 2010-07-05 14:42 ??? e??: Re: [SIESTA-L] How can I use B3LYP functionality in siesta? ae????????: [email protected] Hi I donot think we can use it. what we have is lyp I think On Sat, Jul 3, 2010 at 11:14 PM, Guangping Zhang <[email protected]> wrote: ?/div> Dear siesta users and developers: c?? want to use B3LYP hybrid functionality in siesta calculation ,can anyone tell me how can I realise it? Thanks in advance! 2010-07-03 Guangping Zhang
