[molpro-user] linearly dependent basis sets
eyurtsev at ku.edu.tr
Wed Oct 22 13:18:18 BST 2008
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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