MView: A pre- and post-processing tool for quantum chemistry calculation

Abstract

A user-friendly graphical interface software named MView has been developed for molecular data processing. Featuring an intuitive graphical user interface design, MView enables analysis and visualization of quantum chemistry results, including molecular dimensions, thermochemical parameters, vibrational spectra (infrared/Raman), UV–Vis spectra, and automated generation of scan task input files. The software simplifies the workflow by directly analyzing output from mainstream computational packages (Gaussian, ORCA, DMol3, CP2K, xtb, etc.) and provides interfaces for visualization tools (Jmol, Avogadro, GaussView, VESTA, etc.) to facilitate one-click visualization of molecular structures.