I'm doing calculations using Gaussian DFT method. My molecules contain C, O and Cu. I read some papers, they use split basis set for this kind of molecule, and very often they use LANL2DZ for Cu and 6-31G* for others.
Regardless of computational time, the split basis set LANL2DZ + 6-31G* vs LANL2DZ ONLY to all atoms, which calculation should offer a better result?
Dear Anand Prakash,
I think calculation with the combination of LANL2DZ and 6-31G* would surely give better results as LANL2DZ basis sets have been specially designed for first row transition metal atoms (or heavier atoms). LANL2DZ have been frequently used for metals like Ru, Rh, Ir, Re, Pd as well.
Thank you
Dear Anand Prakash,
in this type of research you should try the both, the split basis set LANL2DZ + 6-31G* and LANL2DZ then Depending on the results , you can choose
it is like determination of the optimized conditions
Thanks for the answers. I have implemented and it has started running. I'll post here what kind of a result I get. Thanks again.
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