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Re^3: problematic SCF convergence

Pedro Silva
pedros@ufp.edu.pt

On Thu Mar 31 '11 3:50am, Masoud Nahali wrote
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>Dear Richard and Firefly Users

>I decreased the NCONV value to 4 and turned on DAMP and SHIFT (DIIS was off) but the SCF convergence status seems unfavorable !
>Attached please find the SCF iterations.
>

What do you get if you take the $VEC group from your latest job as an initial guess?

pedro

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