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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