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

[Georg Colle]

On Mon, 21 Aug 2017 22:14:52 +0200 Michael Banck <mbanck at debian.org>
wrote:
> 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
> 
> 

Hi,
looks like an upstream issue, after all. I‘ll ask for a change in
libderiv in the PSI4 forum and/or  github.com/psi4/psi4/issues.
Regards, Georg