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User-friendly interface for fast and easy construction of Dalton input files
Karin Holk1, Andreas L Vishart1, Kurt V Mikkelsen2
1Department of Chemistry, University of Copenhagen, Universitetsparken 5, 2100, Copenhagen Ø, Denmark.
Journal of Molecular Modeling
|September 22, 2020
Summary
A new graphical user interface, Dalton Input Editor, simplifies creating input files for the Dalton quantum chemistry program. This tool enhances user-friendliness, promoting wider use of Dalton for molecular property calculations.
Area of Science:
- Quantum chemistry
- Computational chemistry
- Molecular modeling
Background:
- The Dalton program is a powerful tool for calculating molecular properties.
- Creating input files for Dalton can be complex and hinders its widespread adoption.
Purpose of the Study:
- To develop a user-friendly graphical interface for generating Dalton input files.
- To increase the accessibility and application of the Dalton quantum chemistry program.
Main Methods:
- Development of a graphical user interface (GUI) named Dalton Input Editor.
- The GUI facilitates the creation of the DALTON.INP input file.
Main Results:
- The Dalton Input Editor provides an easy, intuitive way to generate complex input files.
- The interface simplifies the process, making Dalton more accessible to users.
Conclusions:
- The Dalton Input Editor significantly improves the user-friendliness of the Dalton program.
- This enhanced usability is expected to lead to broader application of Dalton in molecular property calculations.
