Jonas Baltrusaitis
jonas-baltrusaitis@uiowa.edu
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