B3LYP_Calculation_Procedure
Posted: Tue May 24, 2011 12:29 pm
Dear All,
I am very novel to VASP and i wish to use B3LYP functional for one of my calculation.
In the pseudopotential file it was listed as PAW_PBE, which means i am using PBE functional, but still i do not find any other pseudopotenital listed as B3LYP.
Could you please point out any references or pages of vasp manual where a detailed procedure of performing the B3LYP calculations are listed.
I am very novel to VASP and i wish to use B3LYP functional for one of my calculation.
In the pseudopotential file it was listed as PAW_PBE, which means i am using PBE functional, but still i do not find any other pseudopotenital listed as B3LYP.
Could you please point out any references or pages of vasp manual where a detailed procedure of performing the B3LYP calculations are listed.