Here I am attaching the screenshot of the gaussian error and level of theory for the interaction energy calculation. how to resolve that error? I repeated it many times but got same error again and again ?
Expecting help to resolve this issue.
Thank you
Hi Sir,
Here i am sending input and error output file for one of my compounds with and without using the keyword scf=xqc. again got error. please check the attached file.
Hello Dhanya,
Use opt=cartesian instead of the default opt. After saving your input file (.gjf) by Gaussview, open your input file by any text editor (e.g., Wordpad in Windows) then replace the "opt" in the keyword section with opt=cartesian. Save the file and then submit the calculation
e.g., instead of using
#p opt ub3lyp/6-311g(d,p) pop=full geom=connectivity scf=xqc
use
#p opt=cartesian ub3lyp/6-311g(d,p) pop=full geom=connectivity scf=xqc
In my opinion, a better alternative keyword section will be something like
#p opt=(calcfc,cartesian,maxcycles=100) ub3lyp/6-311g(d,p) pop=full
geom=connectivity scf=xqc
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