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Re^2: FATAL: TOO MANY ITERATIONS IN CPKS!

Alex Granovsky
gran@classic.chem.msu.su


In addition, you may consider increasing maxitc in $tddft group
to say 100 and increasing cptol to 1.d-4:

 tddft maxitc=100 cptol=1d-4 $end

Kind regards,
Alex Granovsky







On Sat Dec 13 '14 9:53am, Alex Granovsky wrote
----------------------------------------------
>Hi,

>try to increase thrdii in $tddft:

>

 $tddft thrdii=1d4 $end

>
>
>Kind regards,
>Alex Granovsky
>
>
>
>
>On Sat Dec 13 '14 5:46am, Patrick SK Pang wrote
>-----------------------------------------------
>>I use TDDFT to perform geometry optimization of excited states. An error shows:

>>     ------------------------------------------------------------
>>       SOLVING THE COUPLED-PERTURBED KOHN-SHAM EQUATIONS IN THE
>>                          ATOMIC-ORBITAL BASIS
>>     ------------------------------------------------------------

>> .....   50 ITERATIONS CARRIED OUT    .....

>> FATAL: TOO MANY ITERATIONS IN CPKS!

>> ADDRESS 0x0067C2DB HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)

>>Please advise!

>>


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