Molecular orbitals
Local GFN2-xTB orbital isosurfaces with signed phases and grid diagnostics.
Inspect HOMO and LUMO isosurfaces from GFN2-xTB molecular-orbital coefficients and the original normalized atomic-orbital basis. Positive and negative wavefunction phases use distinct surfaces. Set grid spacing, padding and isovalue, and inspect integrated norm and boundary diagnostics.
Method references: GFN2-xTB method · tblite