multiwfn

A Python tool for automated identification and topological analysis (QTAIM) of Critical Points at the interface between molecular fragments.

Reproducible IGMH workflow using Multiwfn and VMD/Tachyon for noncovalent-interaction visualization.

Automated, queue-driven screening of candidate molecules for electrically pumped organic lasers: optimises S0/S1/T1 and both ionic states with Gaussian 16, collects their vertical absorptions and the S1 excited-state absorption with Multiwfn, and renders one combined spectrum per molecule.

面向 Windows 的 VMD 绘图与 Multiwfn 批处理桌面工作台