#1 Thu Dec 07, 2017 10:26 pm
Registered: Nov 2017
SRC2 XC-functional is implemented in Q-Chem.
I would like to use LRC-wPBEh functional using the above functional,
as I would like to set alpha + beta = 0.7 in LRC-wPBEh.
I think this is easy with SRC2 functional.
(We can set the above functional simply as
OMEGA 200 ! = 0.2 a.u.
C PBE 1.00
X wPBE 0.80
X HF 0.20
I would appreciate any ideas?
Any suggestions will be much appreciated..