[molpro-user] Segmentation fault when computing MRCI transition dipoles

[Alexander Mitrushchenkov]

Lorenzo,

Finally I have simplified a code and now compiler is happy. If you use 
development version you can pull right now; otherwise wait a bit until 
it will be backported to 2012. Or I could send modified citra_conf.F 
directly to you if you wish.

Best,

Sasha

Le 08/07/2014 16:01, Lorenzo Lodi a écrit :
> I'm trying to compute electronic transition dipoles with MRCI with
> non-orthogonal orbitals and I'm getting a `segmentation fault' error at
> runtime.
>
> For example, consider the following example for NaH:
>
> basis={default, cc-pVDZ}
> r = 3.5
> geometry={Na; H, Na, r}
> {MCSCF; OCC,6,2,2,0; CLOSED,3,1,1,0; FROZEN,0,0,0,0; WF,
> elec=12,sym=1,spin=0; STATE,1; LQUANT,0}
> {MRCI ; OCC,6,2,2,0; CLOSED,3,1,1,0; CORE,3,1,1,0  ; WF,
> elec=12,sym=1,spin=0; STATE,1; SAVE, 3001.1}
> {MCSCF; OCC,6,2,2,0; CLOSED,3,1,1,0; FROZEN,0,0,0,0; WF,
> elec=12,sym=1,spin=0; STATE,2; LQUANT,0,0; WEIGHT,0.1, 1}
> {MRCI ; OCC,6,2,2,0; CLOSED,3,1,1,0; CORE  ,3,1,1,0; WF,
> elec=12,sym=1,spin=0; STATE,1,2; SAVE, 3101.1}
> {MRCI; TRANS, 3001.1, 3101.1, BIORTH,DMZ}
>
> The idea is to compute DMZ between the ground 1Sigma+ state and the
> first excited 1Sigma+ state, with each state using its own optimized
> MCSCF orbitals.
> When I try to run it with my installation of molpro 2012 I get:
>
>
> 1PROGRAM * CI (Multireference internally contracted CI)     Authors:
> H.-J. Werner, P.J. Knowles, 1987
>
>
>     Transition moment calculation
>     =============================
>
> Received signal 11 Segmentation violation
>   =============================================================================
>   |  Orbitals are different, transformation to biorthogonal orbitals is
> used |
>   =============================================================================
>   1PROGRAM * CITRA (MRCI wavefunction orbital transformation)  Author :
> A.O.Mitrushenkov, 2005
>
>   fehler -1701337647 (0x9a97a5d1).
>   fehler -1701337647 (0x9a97a5d1).
>   PPIDD_Error: now exiting...
>
>
>
> Any hints as to what may be causing the problem? Is the input correct?
> If I use state averaged MCSCF orbitals for both MRCI runs then I get the
> correct result (no crash).
>
> Lorenzo
>
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-- 
Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
UMR 8208 CNRS
Université Paris-Est Marne-la-Vallée
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France

Phone:    +33(0)160957316
Fax:      +33(0)160957320
e-mail:   Alexander.Mitrushchenkov at u-pem.fr