I am already using scf=(novaracc,xqc) in my input file. Apart from this, which keyword is applicable for such type of error?
Run the Gaussian calculation with the output structure as the new geometry.
I agree with Sweta Kumari. The simplest solution is to start from the latest optimization step and increase the number of cycles. The gif file could be as follows:
%nproc=
%mem=
%oldchk=
%chk=
#p method chkbasis geom=allcheck guess=read integral=ultrafine scf=(novaracc,xqc,maxcycle=1024) opt pop=full gfinput gfprint
By using the allcheck option you do not need to type comment, charge, spin multiplicity or anything else but am empty line.
I hope this helps!
And also, suggest which potential we can use for metal organic frameworks?
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