JOURNAL ARTICLE

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

  • Published In: Journal of Chemical Physics, 2025, v. 162, n. 13. P. 1 1 of 3

  • Database: Academic Search Ultimate 2 of 3

  • Authored By: Huang, Zhichao; Zhao, Jianwei; Yang, Lei; Zhu, Jiajie; Zhang, Ranran 3 of 3

Abstract

The article focuses on MView, a free, user-friendly graphical interface software developed for pre- and post-processing of quantum chemistry calculations. MView supports Windows without installation, enabling users to generate and convert molecular structures, analyze molecular size and thermochemical properties, create scan input files, and visualize infrared, Raman, UV–Vis spectra, and potential energy surface scan results. It interfaces with mainstream computational chemistry packages (e.g., Gaussian, ORCA, DMol3, CP2K, xtb) and external visualization tools (Jmol, Avogadro, GaussView, VESTA) to facilitate streamlined workflows. Developed in Python with a GUI built on PySide6, MView emphasizes accessibility for users without programming experience and offers multilingual support (English and Chinese). The software’s latest version and documentation are available online.

Additional Information

  • Source:Journal of Chemical Physics. 2025/04, Vol. 162, Issue 13, p1
  • Document Type:Article
  • Subject Area:Chemistry
  • Publication Date:2025
  • ISSN:0021-9606
  • DOI:10.1063/5.0250561
  • Accession Number:184299941
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