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Antonio Carlos Borin
ancborin@iq.usp.br

I´m trying to get the excitation energies of adenine at the MCSCF and XMCQDPT levels, at the SA7-CAS(12e,10orb)/6-31G* level (input and output attached), employing Cs symmetry. I want the 1(pipi*) states only; in the active space I´ve included pi and pi* orbitals only.

From molcas, the casscf energies are:

     RASSCF root number  1 Total energy =       -464.60766019
     RASSCF root number  2 Total energy =       -464.41278110
     RASSCF root number  3 Total energy =       -464.36645462
     RASSCF root number  4 Total energy =       -464.34560780
     RASSCF root number  5 Total energy =       -464.32650228
     RASSCF root number  6 Total energy =       -464.31032551
     RASSCF root number  7 Total energy =       -464.29819949

As you can see in the firefly output file, the casscf/firefly energies are not the same as those I´ve got from molcas.

I´m doing something wrong in the input file. Could you help me?

Best regards
Antonio Carlos Borin

This message contains the 333 kb attachment [ adenine.tar.gz ] input/output files for adenine xmcqdpt calculation