Hi All,
I have imported a .cif file into Gaussian09 and I am trying to optimize its structure. During the optimization there is an error message "severe error message 2070". When I check the files the error shows that the atomic number is too large for 6311G basis set. However, when I use STO-3G the error message reads "IA out of range in STO". Can anybody say what is wrong and where?
I think you should try using different basis sets for each of the atoms.
Follow this, might be of some help: https://www.researchgate.net/post/How_to_use_split_Basis_Sets_for_different_atoms
Hi,
Check this web page for the basis sets.
https://www.basissetexchange.org/
You have Mn and Ln elements in your system. I would suggest you to use ECP basis for these atoms. For example, SDD.
You are doing PBC, it would require more memory; hence, specify memory as well as specify number of processors.
%Mem=16GB
%nprocshared=8
%chk=mychk
I think you should try using different basis sets for each of the atoms.
Follow this, might be of some help: https://www.researchgate.net/post/How_to_use_split_Basis_Sets_for_different_atoms
It's actually an input error, you may try it from the very beginning again from draw the molecule. Additionally, you also may try to reduce the memory limit like 500 MB.
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