[molpro-user] A problem with one of the tests

[Shachar Klaiman]

Dear Molpro users,

I have encountered the following problem with the test
: df_casscf_opt.test. Here are the final lines from the output where the
error occurs :


---------------------------------------------------------------------------------------------------------------------
PROGRAM * OPT (Geometry optimization)     Authors: F. Eckert and H.-J.
Werner


 BFGS update of hessian

 Geometry optimization using default procedure for command DF-RS2

 Geometry written to block  1 of record 700

 Making model hessian for Z-matrix coordinates

 Quadratic Steepest Descent - Minimum Search

 ITER.   ENERGY(OLD)    ENERGY(NEW)      DE          GRADMAX     GRADNORM
 GRADRMS     STEPMAX     STEPLEN     STEPRMS   CPU-time
   1   -38.86445680   -38.82488834     0.03956845  0.49302702  0.49938009
 0.35311505  0.42953413  0.44864863  0.22432431      1.39
   2   -38.82488834   -38.75725417     0.06763417  0.23696929  0.23773430
 0.16810353  0.42606560  0.44007573  0.22003787      3.56
   3   -38.75725417   -38.71593659     0.04131758  0.26239688  0.26278510
 0.18581712  0.59953756  0.59998255  0.29999128      4.37
 isym=  1   i=  2  j=  1  f(ij)=  0.5086D-03
 ? Error
 ? Fsa(inact) not diagonal
 ? The problem occurs in AssembleFsa
df_casscf_opt.test: ERRORS DETECTED: non-zero return code ... inspect output

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Molpro was installed using intel compiler version 12.1.3 and intel mpi
version 4,0,3. MKL math libraries were used for blas. All other tests seem
to work fine.

Has anyone encountered this problem before?

Best,
Shachar
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