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

[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 Test optimization calculation
> psi: (
> label = "6-31G** SCF H2O"
> jobtype = opt
> wfn = ccsd
> reference = rhf
> dertype = first
> basis = "6-31G**"
> num_threads = 4
> memory = (2048 MB)
> zmat = (
>     o
>     h 1 roh
>     h 1 roh 2 ahoh
>   )
> zvars = (
>     roh    0.96031231
>     ahoh 104.09437511
>   )
> )
> 
> The console messages:
 
[...]

>  transqt --backtr
>  cints --deriv1
>  optking --opt_step
> 
> Command optking --opt_step was terminated with signal 11

I can sort of reproduce this, although here transqt --backtr already
segfaults, as well as all the next programs.

I have submitted this upstream.


Michael