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Re^4: absorption/emission MCSCF (again)

Jonas Baltrusaitis
jonas-baltrusaitis@uiowa.edu


Sanya,

I guess I am not sure what information I can extract from MCSCF output. I got [6,7] calculation to converge of 5 states with averaging, but that's pretty much it: no excited state energies (I know it can't do oscillator strengths) as I am used to, e.g. no roots, no spectrum.

It just gave me converged energy

ITER    TOTAL ENERGY          DEL(E)    LAG.ASYMM.  SQCDF  MICIT   DAMP
  1   -1750.901486383   -1750.901486383  0.000000 2.684E-07  5   0.0000
    ----------START APPROXIMATE SECOND ORDER MCSCF----------
  2   -1750.901486383       0.000000000  0.000000 9.671E-11  1   0.0000
  3   -1750.901486383       0.000000000  0.000000 8.462E-11  1   0.0000
  4   -1750.901486384       0.000000000  0.000000 3.346E-11  1   0.0000
  5   -1750.901486384       0.000000000  0.000000 4.112E-11  1   0.0000

         --------------------
         LAGRANGIAN CONVERGED
         --------------------

FINAL MCSCF ENERGY IS    -1750.9014863835 AFTER   5 ITERATIONS
.....DONE WITH MCSCF ITERATIONS.....


I will do XMCQDPT, will that give me absorption spectrum? Or I should use MCSCF to calculated excited state optimizaton followed by XMCQDPT for the spectrum?

Jonas


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