GLOBAL ERROR fehler on processor 0

[Giorgio Visentin]

Dear Molpro developers,

I am running a calculation to model the potential energy surface associated with the double-core-hole state of H2O^2+, with a double hole in the 1.1 molecular orbital.

When I run the calculation, it unexpectedly crashes with no explanation, except for the message below:

 Eigenvalues of redundancy matrix
   1- 10    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  11- 20    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.490828    0.877555    0.958838    1.105165
  21- 22    1.264893    1.371490

 Non-redundant active-active orbital rotations:
     1  2  3  4  5  6  7  8
  2  +
  3  +  
  4  +      
  5  +        
  6  +            
  7  +              
  8                    
  9                        

 Number of orbital rotations:     1000   (     0 Core/Active      0 Core/Virtual   6 Active/Active    994 Active/Virtual)
 Total number of variables:       1924

 Second-order MCSCF: L-BFGS accelerated
 
 ITE  MIC  NCI  NEG      ENERGY(VAR)     ENERGY(PROJ) ENERGY CHANGE       GRAD(0)  GRAD(ORB)   GRAD(CI)      STEP      TIME

 GLOBAL ERROR fehler on processor   0  

Do you know the reason for this error message and the way to fix it? The complete output file is attached to this email.

Thanks for your time.

Yours, faithfully,

Giorgio 

[peterso...@gmail.com]

Dear Giorgio,

perhaps try using the original optimization routines in multi,  e.g.,    multi,wmk_old .  Sometimes this helps.

best regards,

-Kirk

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[Peter Knowles]

Thanks for this report.  It has revealed an edge-case bug - an array that is normally of finite length, but with your particular input is zero-sized, and the code could not cope with it. The problem has now been fixed, and the fix will appear in the next release.

Peter

On 8 Jan 2026, at 11:42, Giorgio Visentin <grgvi...@gmail.com> wrote:

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