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Re: FATAL: TOO MANY ITERATIONS IN CPKS!

Alex Granovsky
gran@classic.chem.msu.su

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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