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

[Evgeniy Gromov]

Dear Tatiana,

Ok, I see the point. It would be then better to denote such roots as 
converged, as at the end
of the output file, when one sees all results, they are denoted with "N" 
(not converged) which is
confusing.

Best wishes,
Evgeniy

On 06/28/2017 12:52 PM, Tatiana Korona wrote:
> 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
>

-- 
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