Hello All. Background Chemical Physics, molecular vibrational spectroscopy, nuclear industry, criticality safety. I am retired and have decided to return to my first love - orbitals, electrons and their behaviour - as an intellectual exercise for an old brain. I am running a Psi4 executable under Ubuntu from command line. I have run some test cases. Some very simple questions if I may…
- how do I get psi4 to output energies in eV?
- what are the definitions of “one electron energy” and “two electron energy”?
- can alpha, beta, virtual orbital energies be easily translated to s,p,d, sigma, pi terminology?
- I have run a single H atom (wow!). How do i get the excited state energies?
- Multiplicity - why must the spin state be specified up front? I was hoping that ab-initio would converge to the lowest energy at whatever calculated electron structure?
Any help appreciated.
Best regards, Donald.