Frequency calculation

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Posted by Marco on May 04, 2013 at 14:29:57:

Hi all,

I'm trying to get frequencies for an excited-state stationary point at the CASSCF level and ANO basis set, by running the MCKINLEY module at Molcas 7.6.

After some SLAPAF cycles, right when "Eigenvalues and Eigenvectors of the Hessian" should be printed, the program aborts, without giving any guess about the possible kind of error.

Does anybody has an idea?
How do you usually calculate excited-state CASSCF frequencies?

Thanks in advance!

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if B is 1s22s22p1, what is Li?



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