[molpro-user] CASSCF-SO error

Piazza, Zachary zachary_piazza at brown.edu
Thu Jul 26 09:32:32 BST 2012

To all,

I am running a CASSCF SPIN ORBIT calculation and running into a
strange error when the calculation tries to find the egeinvalues of
the spin-orbit matrix.

   *** Spin-orbit calculation ***

   Spin-orbit matrix elements

 Eigenvalues of the spin-orbit matrix

   Nr  Sym         E             E-E0         E-E0           E-E(1)
  E-E(1)      E-E(1)
                 (au)            (au)        (cm-1)           (au)
  (cm-1)        (eV)

 E0 =    727.67391631 is the energy of the lowest zeroth-order state
 E1 =    727.67039553 is the energy of the lowest SO-state

 ** On entry to ZGEMM  parameter number  8 had an illegal value

Is anyone familiar with the nature of this error?


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