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

Lorenzo Lodi l.lodi at ucl.ac.uk
Tue Jul 8 15:01:52 BST 2014

I'm trying to compute electronic transition dipoles with MRCI with
non-orthogonal orbitals and I'm getting a `segmentation fault' error at

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).


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