[molpro-user] rs2 transition state geometry optimization dies at first rs2 single point calc

[Benj FitzPatrick]

Hello,
I was running an rs2 geometry optimization (MS-MR-CASPT2) and I received the
following error, page error in cidps_ms.  I couldn't find any past references to
this error on the mailing list.  The error occurs in the first rs2 single point
before the rs2 optimization begins.  At this point the mcscf optimization and
frequency calculations have just finished.  I included the tail end of the
output file below and have attached my input file.  The ci vector output (also
included below) didn't look pathological to me as both states are dominated by
one term, but I could be interpreting those incorrectly as I'm just learning to
use multireference calculations.

If I use a different active space (18 active, 11 closed) which worked fine.  I
didn't try 20A/9C yet because of limited computational time at the moment.  I
also tried SS-SR-CASPT2 doing the optimization with the ground state and this
works fine as well.  

Any help would be greatly appreciated.
Thanks,
Benj FitzPatrick
University of Chicago


 CI vector
 =========

 22222a000      0.9182412   0.0267729
 2222a2000     -0.0391906   0.8919847
 2222200a0     -0.0494875  -0.1548295
 222220a00      0.1444075   0.1365750
 2222a0200      0.0545519  -0.1437093
 2222aab00      0.0270338  -0.1249016
 2222ab0a0      0.1099607  -0.0545162
 2222baa00      0.0543573   0.1005499
 22220a020     -0.1005149  -0.0433177
.
.
.
TOTAL ENERGIES                      -191.38637891  -191.33281967
-----------------------------------------------------------------------

.
.
.
*******************************************
 * Diagonalization of Heff                 *
 * Unscaled effective Hamiltonian          *
 *******************************************

 Heff Brandow symmetrized
                   1             2
         1  -191.9337892    -0.0043242
         2    -0.0043242  -191.8825689

 MS-CASPT2 energies

 STATE       ENERGY     MIXING COEFFICIENTS
    1   -191.9341516    0.9965    0.0835
    2   -191.8822064   -0.0835    0.9965

 =====================================

 Heff Half Sum symmetrized
                   1             2
         1  -191.9337894    -0.0043246
         2    -0.0043246  -191.8825687

 MS-CASPT2 energies (unshifted)

 STATE       ENERGY     MIXING COEFFICIENTS
    1   -191.9341519    0.9965    0.0835
    2   -191.8822061   -0.0835    0.9965

 Norm of Psi_mix recalculated     1.17847434

 *******************************************
 * End of MS-CASPT2 analysis               *
 * Properties not yet implemented          *
 *******************************************

 ? Error
 ? PAGE ERROR
 ? The problem occurs in CIDPS_MS

 GA ERROR fehler on processor   0
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