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Author: Subject: Anyone with experience with GAMESS?
12thealchemist
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[*] posted on 27-8-2019 at 12:08
Anyone with experience with GAMESS?


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?




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12thealchemist
Hazard to Others
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Posts: 180
Registered: 1-1-2014
Location: The Isle of Albion
Member Is Offline

Mood: Rare and Earthy

[*] posted on 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.




Just my two pennyworth
My YouTube channel: www.youtube.com/channel/UC4t9tVlAk7ww1wgCVW4yUjg
Elements collected so far: 65; to collect: Ln, Rb, Sr, Ba, F, Kr, radioactives
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