I would like to know the simplest method for calculating excited states, including visualisation of the wavefunction (so that I can identify the orbital types). Could you give me an idea of the parameters I would need to set for this method.
I have had some success by changing the multiplicity in SCF calculations. For example, the ground state of the Cr atom (multiplicity 7, structure …3p6, 3d5, 4s1). However some structures are not accessible using this method.
On a vaguely related subject…I attach the output files for a hydrogen atom using uhf and rohf wavefunctions. The orbital and total energies are correct for the uhf case, but the orbital energy for the rohf case looks incorrect. What is the reason for this?
Any help would be appreciated, and many thanks!
h_rohf.txt (9.7 KB)
h_uhf.txt (10.1 KB)