On Mon, 21 Aug 2017 22:14:52 +0200 Michael Banck <mba...@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