CREST 与 GFN2-xTB 在线构象分析
在同一工作区搜索分子构象，比较温度占比、电子性质与加权 IR 光谱。
Search conformers with CREST, then compare electronic-energy Boltzmann populations at a chosen temperature. Reuse the ensemble to calculate GFN2-xTB electronic properties or population-weighted harmonic IR spectra. Inspect individual structures, relative energies and spectral population coverage, and export populations or spectra.
Method references: GFN2-xTB method · tblite