I am trying to calculate some excitation states using Gaussian.
When i run the CASSCF calculation in gaussian with nroot option (it gives opportunity to explore excitation states) - the Final one electron symbolic density matrix appears near the end of output. Does the matrix describe the last highest excitation state or something different ?
I ask, beacuse:
1. the matrix is different for ground state than for first
2. I need to explore the matrix to know if the active space is right.
3. Sometimes the matrix occupancies aren't right for ground state, but are right for excited state.
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