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

Karin HolkAndreas L VishartKurt V Mikkelsen
Published in: Journal of molecular modeling (2020)
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.
Keyphrases
  • quality improvement
  • molecular dynamics
  • monte carlo
  • quantum dots