MView: A pre- and post-processing tool for quantum chemistry calculation
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.
Authors
- Zhang Ranran (ORCID: https://orcid.org/0000-0001-5575-879X)
- Zhichao Huang (ORCID: https://orcid.org/0000-0003-3623-6616)
- Jiajie Zhu (ORCID: https://orcid.org/0000-0002-1930-7884)
- Lei Yang (ORCID: https://orcid.org/0000-0001-6357-2768)
- Jianwei Zhao
Publication Details
- Journal
- The Journal of Chemical Physics
- Published
- 2025-04-02
- DOI
- https://doi.org/10.1063/5.0250561
- Citations
- 1
- Primary Topic
- Computational Drug Discovery Methods
- Type
- article
- Field-Weighted Citation Impact
- 1.50