[Debichem-devel] Bug#872849: Bug#872849: psi4: Reconfigure libderiv for higher angular momentum

[Michael Banck]

Hi,

On Mon, Aug 21, 2017 at 10:02:07PM +0200, Georg wrote:
> Package: psi4
> Version: 1:1.0-1+b1
> Severity: normal
> 
> Dear Maintainer,
>    * What led up to the situation?
> Running a KS/CC-PVQZ H2O computation with geometry optimisation
>    * What exactly did you do (or not do) that was effective (or
>      ineffective)?
> Applying the cc-pvqz basis set. Smaller sets (e. g. cc-pvtz or cc-pvdz) were ok.

Thanks for the report. I can reproduce it here with the example
/usr/share/doc/psi4/examples/tu3-h2o-opt.dat and replacing "set basis
cc-pVDZ" with "set basis cc-pVQZ".

I agree that a geometry optimization of water at quadruple zeta level is
reasonable and this shouldn't crash. On the other hand, I think
quintuple zeta (i.e. cc-pV5Z) is not really general-purpose anymore and
having to recompile things would possibly be acceptable. We should
document this better, however.

This will needs to be changed in libint-dev though I believe, as we
changed psi4 not to use the internal copy of libint.


Michael