[molpro-user] Increasing number of iterations in CIS calculations

[Tatiana Korona]

Dear Evgeniy,

This usually means that they are converged already, but in that iteration the 
next r=HC-EC was so small that the program classified it as a numerical noise 
and did not use it for making the next update.

You should look whether in the iteration above both parameters (energy change 
and residual norm |HC-EC|) look reasonably small.

Best wishes,

Tatiana

  On Wed, 28 Jun 2017, Evgeniy Gromov wrote:

> Dear Tatiana,
>
> Many thanks for your response. I inserted the MAXITCIS option
> in the cis input, like this
>
> {cis,-11.1,-10.2,maxitcis=100,trans=1;
> eompar,maxitcis=100
> core,6,3}
>
> but it had no effect, as I still get some roots that are not converged.
> I mean, during the iterations there are roots that are not updated and
> they are therefore not converged:
>
>   9     2                        0.471845E-15     0.2047964988 
> -452.8855523653  Not updated!!!
>   9     5                       -0.432838E-09     0.2381108403 
> -452.8522380237  Not updated!!!
>   9     6                       -0.432703E-09     0.2381108454 
> -452.8522380186  Not updated!!!
>   9     9      0.339535E-03     -0.118883E-05     0.2873813710 
> -452.8029674931  Converged
>   9    10      0.318841E-03     -0.848809E-06     0.3016628822 
> -452.7886859818  Converged
>
> I wonder why they are not updated?
>
> It is good to hear about the running tests and I am looking very much forward 
> to the results.
>
> Best wishes,
> Evgeniy
>
> On 06/27/2017 07:15 PM, Tatiana Korona wrote:
>> Try
>> 
>> MAXITCIS=xxx for the CIS keyword.
>> 
>> (BTW. Tests are running for your previous question).
>> 
>> Best wishes,
>> 
>> Tatiana
>> 
>> On Mon, 26 Jun 2017, Evgeniy Gromov wrote:
>> 
>>> Hello,
>>> 
>>> I wonder how to increase the number of iterations in CIS calculations.
>>> (eompar,maxiter doesn't seem to have any effect here).
>>> 
>>> Best regards,
>>> Evgeniy
>>> 
>>> -- 
>>> Dr. Evgeniy Gromov
>>> Theoretische Chemie
>>> Physikalisch-Chemisches Institut
>>> Im Neuenheimer Feld 229
>>> D-69120 Heidelberg
>>> Germany
>>> 
>>> Telefon: +49/(0)6221/545213
>>> Fax: +49/(0)6221/545221
>>> E-mail: evgeniy.gromov at pci.uni-heidelberg.de
>>> 
>>> _______________________________________________
>>> Molpro-user mailing list
>>> Molpro-user at molpro.net
>>> http://www.molpro.net/mailman/listinfo/molpro-user
>>> 
>> 
>> Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
>> Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL-02-093 
>> Warsaw, POLAND
>> 
>
> -- 
> Dr. Evgeniy Gromov
> Theoretische Chemie
> Physikalisch-Chemisches Institut
> Im Neuenheimer Feld 229
> D-69120 Heidelberg
> Germany
>
> Telefon: +49/(0)6221/545213
> Fax: +49/(0)6221/545221
> E-mail: evgeniy.gromov at pci.uni-heidelberg.de
>

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL-02-093 Warsaw, POLAND