Posted by Takao Kobayashi on September 22, 2004 at 09:56:14:
Dear Molcas developers and users,
I tried to calculate the numerical hessian of a molecule with 25 atoms
at the SA-CASSCF level, but the calculation stopped at 'Iteration=100'.
To calculate the numerical hessian of a molecule with 25 atoms,
the iteration cycle should be 139 (=(25*3-6)*2+1), but the calculation
stops before the iteration cycle reaches final number 139.
How can I complete the numerical hessian calculation of that molecule?
Best regards,
Takao Kobayashi