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Re: density convergence

Alex Granovsky
gran@classic.chem.msu.su


Dear David,

Actually, NCONV=5 requests FF to set density matrix
convergence criterion to 1e-5. The energy convergence criteria
are computed internally and cannot be input, except for MCSCF.

You can loosen NCONV to, say, 4 if it is what you are asking about.  

Kind regards,
Alex


On Tue Dec 31 '13 12:41pm, David G. wrote
-----------------------------------------
>Hi

>As I know NCONV=5 requests FF to set energy convergence criteria to 1e-5 Hartree during scf procedure. In some cases the energy error would reach of the order of 1e-9 but still the density error would be of the order of 1e-4. I would like to know how I can change the density convergence criteria in FF to make my system converge sooner instead of oscillating at this level.

>Sincerely , David


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