Good day everyone,
I need to run DFT calculation on a heavy structure and the structure consist of Ar, Carbon, Sulphur, Potassium and Hydrogen. I did tried with 6-31G(d,p) and Lanl2dz basis set and B3PW91 and B3LYP level of theory. But, I encounter "forrtl: severe (174): SIGSEGV, segmentation fault occurred" and "Atomic number out of range for 6-31G basis set" error. How should I run the DFT calculation in Gaussian 09? Please help me with what I should write on the route section. Really looking forward. Thank you so much in advance.
Hello Rinaa
I am assuming you are using 'Gen' keyword (http://gaussian.com/gen/) to define your system. If not, please use that. If yes, please make sure the error is for Ar. Also please check this site for which basis sets you can use for each element (https://www.basissetexchange.org/)
Pansy
Hello Rinaa,
Would you like to mention the complete keywords (parameters) you used to define the system along with the total number of atoms present in the structure of your molecules? That would be helpful to others to help you.
Regards
Hi Rinaa,
I would recommend you to use the "def2" basis set family as they are defined to the whole periodic table. That will resolve the "Atomic number out of range for 6-31G basis set" error.
Best regards,
G.
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