[molpro-user] Problem with Catastrophic failure in diagonalization(hsdel)

[林鴻安]

Dear Molpro-users,

I tried to calculate the potential energy curves of symmetry4&5 of nitrogen
molecule(all singlet).
And I have used various ways to deal with this problem.
But none of them works.
May I ask you how to solve this problem?

below is my input & output
============================================================
  memory,32,M
   GEOMETRY = { ang; N1; N2,N1,r(i)}


   BASIS = AVTZ

        R1=0.6
   DO   i=0,136
        r(i)= R1+i*0.025


   {RHF;wf,14,1,0;occ,3,1,1,0,2,0,0;closed,1,0,0,0,1,0,0}
   {CASSCF;occ,3,1,1,0,2,1,1;closed,1,0,0,0,1,0,0;wf,14,5,0}
   {mrci,nocheck;OPTION,NSTATI=10;pspace,1.5}
   e51(i)=energy(1)


   table,r,e51

  enddo
 table,r,e51



 Number of p-space configurations:  12
 Internal expansion vectors linearly dependent.
 Smallest eigenvalue of S:  0.4766406E-15. Vector removed
 Internal expansion vectors linearly dependent.
 Smallest eigenvalue of S:  0.1594559E-15. Vector removed
 Internal expansion vectors linearly dependent.
 Smallest eigenvalue of S: -0.8619501E-15. Vector removed
 Catastrophic failure in diagonalization(hsdel)
 The expansion set has become singular
 This difficulty can arise for many reasons
 Sometimes it helps to redefine P space
 Otherwise, try increasing or decreasing reference space or nstati

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

Thank you so much for your help.

Best regards,


Hung-an
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