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

- Re: Numerical hessian
**Roland Lindh***08:37:31 9/24/04*(0)