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acooksy / FEMvib

solver for the vibrational Schrodinger equation based on the finite element method
GNU General Public License v3.0
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Check PBCs #2

Closed acooksy closed 1 month ago

acooksy commented 5 months ago

Do periodic boundary conditions still work? Assume for now only cylindrical coords, i.e. independent periodic coords, rather than spherical

acooksy commented 1 month ago

Checked 24-Sep-2024 against 2D free rotor 1,4-dihydroxybenzene. Estimated rotational constant (assuming lone H atom rotating against rigid structure) 20.6 cm-1 vs 21.7 cm-1 average from FEMvib output. FEMvib output has correct degeneracies.

acooksy commented 1 month ago

marked as resolved; should still check against hydroxyacetaldehyde later