Dear Edo,
Thanks a lot for the input! I found the options:
smear
convergence ncydp 0 damp 45 dampon 1d99 dampoff 1d-4
in another post in the forum and tried them successfully!
Moreover, while searching for solutions, I managed to get convergence using another approach: I just ran a RHF SCF single point energy calculation and resume with the obtained movecs:
scf
direct
maxiter 500
vectors input atomic output hfd.movecs
end
task scf energy
dft
direct
convergence diis 4
maxiter 500
grid fine
xc b3lyp
vectors input hfd.movecs output dimer.movecs
end
task dft energy
By the way, it would be really nice if NWCHEM documentation includes an entry for the ET FMO method. The only guidance I had on this very helpful module was from the etrans-fmo QA example...
Again, many thanks!
Best regards,
Orestis
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