Dft functional: set custom parameters

1

Dear all,
I am quite new to Psi4, so I hope it isn’t too newbie.
I am trying to run a simple energy-calculation with the CAM-B3LYP-functional but using custom parameters dft_alpha and dft_omega (see documentation).
Unfortunately, I always get the error

RuntimeError:
Fatal Error: Cannot set parameter on full LibXC XC builds

I would read this as a bad configuration, but honestly don’t fully understand what I need to change.
Moreover, in an other post @loriab said that

which sounds to me like " These options don’t work any more".
Is this right? Do you plan to enable them again?

I appreciate any hints/advises whether it is an issue of my configuration or if it is rather a dead feature.
Best,
Tobias

2

Should be working again on the dev (master) branch but only in the past few weeks, so advise update. The feature you mention was working in 1.1, then died immediately upon inclusion of libxc3 after 1.1, then was added back a few weeks ago. Now there’s libxc4 (not yet in psi4) that has a reduced external API, so we’re holding off on incorporating libxc4 so that we can maintain this functionality.

See https://github.com/psi4/psi4/blob/master/tests/dft-custom/input.dat

3

Wow, that was a fast answer :slight_smile:
Ok, than I will switch to the git-branch and check it again. Thank you very much.

4

Just as a note its great when we hear folks using features. It really helps us narrow down what is and isn’t in use.