User-friendly interface for fast and easy construction of Dalton input files

The quantum chemistry program Dalton is particularly suited for the calculation of molecular properties and provides numerable computational methods for doing so. However, wide usage is obstructed by the challenge of creating the input file required for all of the possible calculations. This paper p...

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Bibliographic Details
Published in:Journal of molecular modeling 2020-10, Vol.26 (10), p.274-274, Article 274
Main Authors: Holk, Karin, Vishart, Andreas L., Mikkelsen, Kurt V.
Format: Article
Language:English
Subjects:
Characterization and Evaluation of Materials
Chemistry
Chemistry and Materials Science
Computer Appl. in Life Sciences
Computer Applications in Chemistry
Graphical user interface
Mathematical analysis
Molecular Medicine
Original Paper
Quantum chemistry
Theoretical and Computational Chemistry
User interface
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Description
Summary:The quantum chemistry program Dalton is particularly suited for the calculation of molecular properties and provides numerable computational methods for doing so. However, wide usage is obstructed by the challenge of creating the input file required for all of the possible calculations. This paper presents a new graphical user interface (GUI) able to generate the specified input file in an easy, user-friendly, and highly intuitive manner. The GUI is called Dalton Input Editor, and by facilitating the generation of the prerequisite DALTON.INP input file it provides a simple solution to increase the user-friendliness of the Dalton Program resulting in a more widespread application of the Dalton program.
ISSN:1610-2940
0948-5023
DOI:10.1007/s00894-020-04482-6