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Re: Error in CIS calculation...

Pavlo Solntsev
pavlo.solntsev@gmail.com


A solution for this problem is simple. Just get better starting orbitals. See manual for details.

Pavlo.




On Sun Nov 2 '14 5:07pm, Siddheshwar Chopra wrote
-------------------------------------------------
>Dear Users,
>This is the first time I have run a CITYP=CIS calculation. I was trying to optimize the first excited state. I get the following error:

>                         TIMING STATISTICS ON NODE 0:
> CPU        TIME:   STEP =  79971.86 ,  TOTAL =    80017.6 SECONDS ( 1333.6 MIN)
> WALL CLOCK TIME:   STEP =  95814.03 ,  TOTAL =    95822.4 SECONDS ( 1597.0 MIN)
> CPU UTILIZATION:   STEP =     83.47° TOTAL =      83.51SCBR> SCF DID NOT CONVERGE...NO CITYP=CIS      CALCULATION

> ADDRESS 0x5FCC0952 HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)
>
>
>Somebody please help me in this. I just understand that SCF did not converge. But how do I re-run this job or proceed further. For your reference please find attached the o/p file.

>Kind Regards,


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