CDFT-charge calculations:

Questions
#1

Wether CDFT is only constrained DFT calculation or replace it with xygjos ?
And what is the reason for this error after I tried to replace it?
image

#2

CDFT currently doesn’t support double-hybrid functionals such as XYGJOS. Standard semi-local or hybrid functionals would work.

#3

Thanks for pointing this out, I have created a ticket to try to get a more informative error message in a future version of Q-Chem.

Please note that it’s usually necessary to provide at least a full input file to figure out these kinds of problems, unless someone like Yuezhi happens to know the answer (which wasn’t obvious to me).

#4

Thank you for your answer. Can the ccsdt method be used in cdft? The other question is, is cdft equivalent to doing a single point or optimization?

#5

Thank you for your answer. Does cdft support the coupled cluster method?

#6

No, it is contrained Density Functional Theory.