GFN2-xTB 在线 HOMO 与 LUMO 分子轨道
本地 GFN2-xTB 轨道等值面，区分波函数相位并显示网格诊断。
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