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

[Alexander MITRUSHCHENKOV]

Lorenzo,

Could you provide full input/output (maybe CONFIG as well)? I have no 
problem running your input with both 2012 and development versions.

Best,

Sasha

Le 08/07/2014 16:01, Lorenzo Lodi a écrit :
> 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}

-- 
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

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e-mail:   Alexander.Mitrushchenkov at u-pem.fr