Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



FATAL: TOO MANY ITERATIONS IN CPKS!

Patrick SK Pang
pangsiukwong@gmail.com


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!


[ Previous ] [ Next ] [ Index ]           Sat Dec 13 '14 5:46am
[ Reply ] [ Edit ] [ Delete ]           This message read 464 times