Dear all,
I am trying to reproduce some results from LC-blyp, which makes me to customize functional. And I found http://forum.psicode.org/t/implementing-lc-blyp/ has already a solution to this question. However, when I add the same code from the post to my code, and using psi4.energy(“awLCBLYP”) for a test. It reports functional no found. Is there any way to add new functional from the python side?
At this stage PSI4 doesn’t know your functional name.
You want to use energy('scf',dft_functional=mod_lcblyp)
The other thread talked about some modified LC-BLYP, I think. So be careful about the used parameters!
There usually isn’t a global HF exchange (set_x_alpha(0.30)) in the LC scheme.