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Siddheshwar Chopra
sidhusai@gmail.com

Kind Regards,

On Wed Aug 5 '15 6:58am, Siddheshwar Chopra wrote
-------------------------------------------------
>Dear Alex,
>Thank you for the reply. I will try it and let you know. As per the manual, this command is to turn ON the DIIS convergence accelerator. Could you just briefly tell what was the issue?

>Kind Regards,
>
>
>
>On Wed Aug 5 '15 6:11am, Alex Granovsky wrote
>---------------------------------------------
>>Hello,

>>Add the following to your input file:

>>

 $tddft THRDII=1000 $end

>>Kind regards,
>>Alex Granovsky
>>
>>
>>
>>On Mon Aug 3 '15 6:52am, Siddheshwar Chopra wrote
>>-------------------------------------------------
>>>Dear Sir,
>>>I am getting the following error in a TDDFT calculation.. Please tell me what has to be done.

>>> MAXIMUM RESPONSE VECTOR ERROR= 2.846758E+45
>>> MAXIMUM RESPONSE VECTOR ERROR= 2.812912E+46
>>> MAXIMUM RESPONSE VECTOR ERROR= 2.779468E+47
>>> MAXIMUM RESPONSE VECTOR ERROR= 2.746422E+48
>>> MAXIMUM RESPONSE VECTOR ERROR= 2.713767E+49
>>> MAXIMUM RESPONSE VECTOR ERROR= 2.681501E+50
>>> .....   50 ITERATIONS CARRIED OUT    .....

>>> FATAL: TOO MANY ITERATIONS IN CPHF!
>>>
>>>
>>>
>>>Kind Regards,