Bug#641470: [Debichem-devel] Bug#641470: psi3 fails optimizing geometry

2013-04-08 Thread Michael Banck
retitle 641470 psi3: segfault in testsuite severity 641470 serious tags 641470 +patch thanks Hi, On Tue, Sep 13, 2011 at 06:10:59PM +0200, Georg wrote: > Package: psi3 > Version: 3.4.0-2 > Severity: important > > The contents of the input file, corresponding to the example in the user > manual:

Bug#641470: [Debichem-devel] Bug#641470: psi3 fails optimizing geometry

2011-09-13 Thread Michael Banck
forwarded 641470 https://sourceforge.net/tracker/?func=detail&aid=3408945&group_id=127784&atid=709454 thanks Hi, thanks for your report. On Tue, Sep 13, 2011 at 06:10:59PM +0200, Georg wrote: > The contents of the input file, corresponding to the example in the user > manual: > > % 6-31G** H2O

Bug#641470: psi3 fails optimizing geometry

2011-09-13 Thread Georg
Package: psi3 Version: 3.4.0-2 Severity: important The contents of the input file, corresponding to the example in the user manual: % 6-31G** H2O Test optimization calculation psi: ( label = "6-31G** SCF H2O" jobtype = opt wfn = ccsd reference = rhf dertype = first basis = "6-31G**" num_threads =