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

[Evgeniy Gromov]

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
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>>
>
> 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