Dear Guangping Zhang,
If I've understood correctly, none of the Siesta functionals are
hybrids by default - unless this has been changed in the newest
release. The LYP functional is the same as BLYP (ie. not B3LYP) and
PBE is not the same as PBE1PBE in Gaussian 03 (although the reference
is the same). You can, however, construct the PBE1PBE hybrid
functional using the XC.hybrid data block. According to the Gaussian
03 manual, this hybrid uses 25% and 75% correlation weighing and so
defining the hybrid functional should be pretty straightforward.
Best regards, Kai Ruusuvuori
PhD Student
Division of Atmospheric Sciences
Department of Physics
University of Helsinki
I wonder to know if the hybrid functional LYP is equal to B3LYP in
Guassian 03.
I know PBE in siesta is the same with PBE1PBE in Guassian 03.
Thanks in advance!
2010-05-05
Guangping Zhang
