Log(output) file preview is as below:
Search did not lower the energy significantly.
No lower point found -- run aborted.
Error termination via Lnk1e in /opt/g16/l508.exe
Job cpu time: 0 days 14 hours 4 minutes 28.9 seconds.
Elapsed time: 0 days 2 hours 54 minutes 57.4 seconds.
File lengths (MBytes): RWF= 138 Int= 0 D2E= 0 Chk= 8 Scr= 1
L508 is the Quadratically convergent SCF program for gaussian (QC), so, you could try to expand the number of cycles, change to other approach to solve the scf problem (scf=xqc, as qc is not working already) as told by Pablo Labra-Vázquez . But I'd personally ask a little bit more information, since some systems would require a virtual shift or other approaches for a good convergence.
If the error persists using the possibilities presented above, try to remove the qc, xqc or yqc of scf keyword, if you are already using it. You can increase the number of scf cycle to 2000 by use the scf(MaxCycle=2000) keyword.
Hello Pravi Mishra
This error occurs when SCF not converged when QC method was used.
To solve this problem, this action is necessary: Delete keywords like SCF=QC, SCF=XQC, SCF=YQC and submit to calculation again.
Note that calculations may be time-consuming and require powerful systems. I recommend the services of MolQube.com. They provide you with as many cores and RAM as you need. You do not get involved in software installation. They help you in creating input and extracting data. You can contact them by email: [email protected]
Thank you Maryam Farajpour Mojdehi for the valuable efforts. I tried and it is still the same error even on deleting the SCF=QC keyword.
Your welcome Pravi Mishra
Can I see your input and output?
please Email to me.
Hi Pravi Mishra,
What is your system, what is your method, what is your basis set?
I don't think our suggestions would make any sense until we have complete information.
Kind regards.
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