CASSCF analytical frequency

Posted by Marco Marazzi on May 27, 2011 at 11:37:53:

Dear all,

I have encountered problems in calculating analytical frequencies at the CASSCF level: at the ground state all works fine by setting up an input with &Gateway; &Seward; &Scf; &Rasscf; &McKinley. So, I did the same for excited states, but the McKinley program, instead of calculating the Hessian matrix, invokes Seward again, repeats the Rasscf calculation, and starts (failing) the Slapaf program, when I didn’t ask for any optimization (I would like to get the Hessian matrix related to whatever geometry in the excited state, not only of minima).

Is there anything wrong in my logic, or should other programs be inserted before McKinley for excited state Hessian calculation?

Thanks in advance,
Marco

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: : Dear all, : I have encountered problems in calculating analytical frequencies at the CASSCF level: at the ground state all works fine by setting up an input with &Gateway; &Seward; &Scf; &Rasscf; &McKinley. So, I did the same for excited states, but the McKinley program, instead of calculating the Hessian matrix, invokes Seward again, repeats the Rasscf calculation, and starts (failing) the Slapaf program, when I didn’t ask for any optimization (I would like to get the Hessian matrix related to whatever geometry in the excited state, not only of minima). : Is there anything wrong in my logic, or should other programs be inserted before McKinley for excited state Hessian calculation? : Thanks in advance, : Marco

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