Alex Granovsky
gran@classic.chem.msu.su
tddft maxitc=100 cptol=1d-4 $end
Kind regards,
Alex Granovsky
On Sat Dec 13 '14 9:53am, Alex Granovsky wrote
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>Hi,
>try to increase thrdii in $tddft:
>
$tddft thrdii=1d4 $end
>> ------------------------------------------------------------
>> 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!
>>