Siddheshwar Chopra
sidhusai@gmail.com
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
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>A solution for this problem is simple. Just get better starting orbitals. See manual for details.
>Pavlo.
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>On Sun Nov 2 '14 5:07pm, Siddheshwar Chopra wrote
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>>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,