[corsetta]

Hi,
I am trying to calculate the some highly excited electronic states of some small molecules like water and CO2 up to 13 eV above the ground state energy using computational quantum chemistry methods. Does any of you have the same experience before? I am particularly concerned with the accuracy of the calculation because I also want to calculate the transition dipole moments between those excited states with the ground one. Up to now I only have experience doing the calculation for the ground states of the above molecules using CASSCF in Gaussian09.

[pm133]

Hi,
I am trying to calculate the some highly excited electronic states of some small molecules like water and CO2 up to 13 eV above the ground state energy using computational quantum chemistry methods. Does any of you have the same experience before? I am particularly concerned with the accuracy of the calculation because I also want to calculate the transition dipole moments between those excited states with the ground one. Up to now I only have experience doing the calculation for the ground states of the above molecules using CASSCF in Gaussian09.

Yes, I have done this. What would you like to know?