Molcas Forum

andrewshyichuk

Member

Registered: 2020-02-13

Posts: 93

Calculating vibrations with CCSDT

Dear Users,

I want to calculate vibrations at CCSDT level of theory.

Is my code chain correct:

 &GATEWAY 
 &SEWARD  
 &SCF
 &RASSCF   
 &MOTRA
 &CCSDT &END
 &MCKINLEY &END

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

   &GATEWAY
   &SEWARD
   &SCF
   &RASSCF
   &MOTRA
   &CCSDT
   &MCKINLEY
   &SLAPAF
   &SEWARD
   &SCF          << question here
   &CCSDT      << and here
   &SLAPAF
   &ALASKA
   &NUMERICAL_GRADIENT
   ... 

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.
Andrew