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Re: density convergence

Thomas Pijper
thomaspijper@hotmail.com


Dear David,

Such a problem is often solved by tightening a few accuracy parameters. I recommend adding the following options to see if it solves the problem:

$CONTRL INTTYP=HONDO ICUT=11 $END

Switching from SOSCF to DIIS may also help.

By the way, depending on what the calculated wavefunction will be used for, you might want to tighten NCONV to 6 or higher. If you're performing an MP2 calculation, I recommend you select NCONV=7.


Kind regards,
Thom





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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