[molpro-user] linearly dependent basis sets
kipeters at wsu.edu
Wed Oct 22 15:56:19 BST 2008
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?
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