Firefly and PC GAMESS-related discussion club


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



Re^3: Error in CIS calculation...

Siddheshwar Chopra
sidhusai@gmail.com


Dear Pavlo,
Unfortunately GUESS=HCORE did not work. Please suggest me what to do.

Kind Regards,

On Mon Nov 3 '14 7:49am, Siddheshwar Chopra wrote
-------------------------------------------------
>Dear Pavlo,

>Thanks for your guidance. I have just added GUESS=HCORE... I hope it works well.

>Kind Regards,

>On Mon Nov 3 '14 5:24am, Pavlo Solntsev wrote
>---------------------------------------------
>>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,


[ Previous ] [ Next ] [ Index ]           Wed Nov 5 '14 9:44am
[ Reply ] [ Edit ] [ Delete ]           This message read 359 times