[molpro-user] linearly dependent basis sets

Kirk Peterson kipeters at wsu.edu
Wed Oct 22 15:56:19 BST 2008

Dear Ersin,

what is your orbital basis set?


On Oct 22, 2008, at 5:18 AM, ERSIN YURTSEVER wrote:

> I am using DF-MP2 for dimer of triphenylene with df_basis=vtz for HF  
> and df_basis=avdz for MP2.
> Error:basis is linearly dependent or wrong S.
> I have tried lowering the threshold for the smallest eigenvalue even  
> though it is not recommended, then it could not reorthonormalize in  
> MP2 step.
> I also tried to use vdz basis for HF step, but again I ended up with  
> linear dependency.
> Is there some toher basis sets I could use for the density fitting?
> thanks
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