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#1 2021-01-14 13:31:12

Registered: 2020-02-13
Posts: 45

Calculating vibrations with CCSDT

Dear Users,

I want to calculate vibrations at CCSDT level of theory.

Is my code chain correct:


I am asking because the currently running calculation with such an input runs this sequence (it does numerical gradient):

   &SCF          << question here
   &CCSDT      << and here

I am asking because it did not do RASSCF and MOTRA after MCKINLEY, SLAPAF, SEWARD and SCF.
Must RASSCF and MOTRA be run only once? No MOTRA after each SEWARD?

Thank you.


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