Hessian for excited states

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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.

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi, We cannot calculate Hessians for the excited state at the moment. It might go through numerically but I am not sure. Can you try this with a small pure QM system instead of QMMM ?

Thanks.
-Niri

niri.govind@pnl.gov


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