[molpro-user] Convergence thresholds in UHF-SCF calculations

[Neeraj Rai]

Amrit,

  My guess is that the accu is smaller than the default (accu=10), so
probaly the defaults kick in. Can you try 11 or 12 and see what it does?
Some of the thresholds can be changed by "gthresh". see the manual for
different options..

On Sat, May 12, 2012 at 2:37 PM, Amrit Jalan <amrit.jalan at gmail.com> wrote:

> Hi,
>
> I am trying to change the convergence thresholds in a UHF-SCF calculation
> but haven’t had much luck. I tried the “accu” keyword after the UHF
> directive but the program reverted to the default value. My input is given
> below:
>
>
>
> geomtyp=xyz
>
> geometry=ts2.xyz
>
>
>
> basis = aug-cc-pVDZ
>
> uhf,accu=5
>
>
>
> The output has this:
>
>
>
> 1PROGRAM * UHF-SCF       Authors: W. Meyer, H.-J. Werner
>
>
>
>
>
>  NUMBER OF ELECTRONS:      24+   24-    SPACE SYMMETRY=1    SPIN
> SYMMETRY=Singlet
>
>  CONVERGENCE THRESHOLDS:    1.00E-06 (Density)    1.00E-07 (Energy)
>
>  MAX. NUMBER OF ITERATIONS:       60
>
>  INTERPOLATION TYPE:            DIIS
>
>  INTERPOLATION STEPS:              2 (START)      1 (STEP)
>
>  LEVEL SHIFTS:                  0.30 (ALPHA)   0.30 (BETA)
>
>
>
> Any info on where the above convergence thresholds are coming from and how
> they can be changed would be very helpful. Also, I have noticed that the
> defaults change depending on the calculation being run. If this is so, is
> there someplace where this information is available?
>
>
>
> Thanks,
> Amrit
>
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>



-- 
Regards,
Neeraj.
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