Disable density fitting


Just Got Here
Hi all,

I have the following problem/question: I did some DFT geometry optimizations with density fitting (via "cd basis"). Now I want to calculate some properties with another DF but without density fitting. Is there a possibility to restart the job (optimized geometry + MO vectors) and just disable the density fitting? I haven't found any command to disable the "cd basis" set. My intention is to save computational time because the previously converged MO vectors are already better than a new initial MO guess.

Regards,
Michael

Forum Vet
Michael
If you insert the line
unset "basis:cd basis:*"
just before the task line, the CD fitting will be disabled.
This is an example of its usage in a restart case
restart cdtest
unset "basis:cd basis:*"

task dft


This is an example of CD fitting calculations followed by one without fitting in the same input file
start cdtest

geometry
he 0 0 0
he 0 0 2
end

basis "ao basis"
 * library "Ahlrichs pVDZ"
end

basis "cd basis"
 * library "Ahlrichs Coulomb Fitting"
end

task dft

unset "basis:cd basis:*"
unset dft:converged

task dft


Cheers, Edo


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