NAME=WEIGHT ...
. Example:
.DFT GGAKey hf=0.2 slater=0.8 becke=0.72 lyp=0.81 vwn3=0.19
B3LYP
with VWN3 used for local
correlation and P86 for the nonlocal part.
GGAKey hf=0.2 slater=0.8 becke=0.72 p86c=0.81 vwn3=1
alpha
, beta
and mu
to modify the fraction of HF
exchange for short-range interactions, additional fraction of HF
exchange for long-range interaction and the interaction switching
factor .DFT CAMB3LYP alpha=0.190 beta=0.460 mu=0.330
GGAKey
.
PBEx
functional and
PBEC
correlation functional [148].
GGAKey hf=0.25 pbex=0.75 pbec=1
PBEx
functional [149]. This is the form
used by eg. CADPAC and NWChem quantum chemistry programs.
GGAKey pbex=1 pbec=1
PW91c
correlation functional instead of PBEC
which is equivalent to
following:
GGAKey pbex=1 PW91c=1.