{SPAM}? [molpro-user] {SPAM}? problem for extend basis set

Gerald Knizia knizia at theochem.uni-stuttgart.de
Mon Mar 3 13:26:30 GMT 2008

On Monday 03 March 2008 08:02, 譚景誠 wrote:
> I am running the C3-Xe by using an extended basis set, from 
> <http://gnode2. pnl.gov/bse/portal> http://gnode2.pnl.gov/bse/portal 
> (basis set exchange), the basis for C(carbon) is cc-pvqz, and for the
> Xe(Xenon) is SDB-cc-pvqz, but there is no convergence at the HF-SCF level.
> But, using the same geometry and same basis set (the basis set is acquired
> above the website), it was converged with Gaussian 03. I don’t understand
> the different. Would you lease give me some help in this matter?

It works if you replace the

  {hf; noenest}.

You ran against a kind of sanity check which in this concrete case, 
unfortunatelly, broke. Perhaps we can include a statement on how to turn it 
off in the "UNREASONABLE TOTAL ENERGY" error message for the next molpro 
Gerald Knizia

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