12thealchemist - 27-8-2019 at 12:08
I've been running numerous calculations with GAMESS (version 2018-R1-pgi-mkl), and have more or less figured out how to use the program, given the
apparent lack of a tutorial anywhere.
However, I am unable to extract the orbital energies from the output file, and a little reading tells me that the default output gives these in
eigenvalues and eigenvectors. Is there a way of obtaining the orbital energies of a molecule simulated in GAMESS in units like human-friendly units
like eV?
12thealchemist - 4-9-2019 at 07:28
I solved my problem; it turns out you can open the GAMESS output file in Avogadro as well as MacMolPlt, and Avogadro automatically displays the
energies in eV instead of eigenvalues.
Embarrassingly, I also found out that converting an eigenvalue to eV is easy, just multiply by 27.212. Similarly the total energy given in Hartrees
just needs multiplying by 627.51 to get to kcal/mole.