Hello, everyone.
I'm interested in calculation of Hessian for protein (only MM part) in excited states (A+B- ("ionic" state) and A*B (excited A) states, where A,B are molecules in QM part).
As I understand, only electron density needed for calculation Hessian, I need.
Is it possible to calculate this electron densities for states I've mentioned, and use it for hessian calculation, and how?
I've tried to use
task qmmm tddft enegry
task qmmm tddft freq
but it fails during the 2nd step (theory not specified).
May I use something like
task qmmm tddft enegry
task qmmm dft freq
or it will give me hessian for ground state?
Thank you.
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