I'm doing a DFT geometry optimization with a neutral molecule containing 51 atoms. Without cosmo, the driver converge in 11 steps. The output gives for each step the energy after the symbol @. But before, there is a table called DFT energy gradient. When the cosmo block is added:
basis spherical
* library 6-31G*
end
cosmo
dielec 32.6
rsolv 0.50
end
set cosmo:map cosmo.par
dft
xc b3lyp
end
set driver:linopt 0
driver
maxiter 50
end
task dft optimize
The DFT gradient energy section never appear. The energy profile for each step (which is given without the @ symbol, but with the word "step") look like the one gave by Rpmuller. Does these problem are related?
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