Tags AIM1 excited state3 GAMESS1 H-Bond2 Huang-Rhys1 IGMH1 LeDock1 MOKIT1 molclus1 Multiwfn3 NCI1 note8 Optimization2 Orb-Viewer1 post1 PySCF1 RDG1 SOC1 Tasker1 tools2 VMD1