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Re: Wrong excitation energies at MCSCF and XMCQDPT levels

Alex Granovsky
gran@classic.chem.msu.su


Dear Antonio,

your starting MOs looks strange and are not appropriate.
Perhaps, there was some problems with orbitals reordering.
As a result, MCSCF convergence was not good and the procedure
converged to wrong orbitals (look at them, at least one of them
is 3pi rather than 2pi, while amine lone pair is missed)

I have attached fixed input and output files.
I used HF MOs, visualized them with ChemCraft, and then used
proper orbital reordering instructions.

Hope this helps,
Alex Granovsky



On Mon Feb 18 '13 4:01pm, Antonio Carlos Borin wrote
----------------------------------------------------
>Dear firefly users,

>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 241 kb attachment
[ adenine_fixed.zip ]


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