[Columbus] Error in non-adiabatic couplings calculation

[Thomas Mueller]

On Mon, 21 Dec 2015, guanyafu at dicp.ac.cn wrote:

> Hello Everyone,
>
> I am trying to calculate the non-adiabatic couplings of three 2A'' states of HO2 system.
>
> The MCSCF and MRCI converged and the gradients of each states were computed successfully. But when calculating the couplings, an error occured.
>
>  bummer (fatal): tran1e: from sifr1x, ierr=-3
> bummer
>
> The input files are attached.
>
> How can I solve this problem?
>
> Thanks!
>
> Yafu Guan
>
>

   Dear Yafu,

  this error occurred while processing the 1e-transition densities.
  The way it is technically implemented allows no usage of point
   group symmetry. (the error message means incorrect blocking
  of the 1e density; this occurs because the transition density
  is encoded the same way as the standard 1-electron density -
  however, the transition densities have different symmetry properties)

  Solution: redo the calculation without symmetry (and make sure
  that you've got the correct states and that the orbitals display
  the correct Cs symmetry)

  Regards,

  Thomas




-----------------------------------------------------------
Dr. Thomas Mueller
Institute for Advanced Simulation (IAS)
Juelich Supercomputing Centre (JSC)

Phone:  +49-2461-61-3175
Fax:    +49-2461-61-6656
E-mail: th.mueller at fz-juelich.de
WWW:    http://www.fz-juelich.de/jsc/

JSC is the coordinator of the
John von Neumann Institute for Computing (NIC)
and member of the
Gauss Centre for Supercomputing (GCS)
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