No binding of Pt2!
Jun.Li at pnl.gov
Mon Jan 19 23:52:42 GMT 2004
> Hi, Joris
> I don't know if your problem gets solved. I am just offering a few
> suggestions for you to consider:
> (1) ECP60MWB should be better than ECP60MHF for Pt
> (2) f-polarization and diffuse functions are very important for these
> Au-neighbors, so usually people use 3f2g set for augmenting the basis
> (3) With ECPs for heavy metals, you might want to very carefully check
> your orbitals to see if the calculation is converged to the real
> ground state you wanted to.
> Good luck!
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