Hi,
I am running small cluster geometry optimizations with zmatrix input. When I run
task sodft optimize
with the field
driver
xyz opt-step
end
I do get the expected output geometry files each step. So far so good.
Running
task tce optimize
with the same driver block does not give me any geometry steps and I can not find the geometry printed in the output either.
The tce block is
tce
scf
freeze core
ccsd(t)
thresh 1e-4
io ga
end
Is it possible to get step by step geometries out of the tce module? I.e. a set tce: directive?
Do I need to set an output level to get intermediate geometries in the nwchem output?
Thanks, janK
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