User-friendly interface for fast and easy construction of Dalton input files
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ORIGINAL PAPER
User-friendly interface for fast and easy construction of Dalton input files Karin Holk 1 & Andreas L. Vishart 1 & Kurt V. Mikkelsen 1 Received: 22 April 2020 / Accepted: 15 July 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract 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. Keywords Dalton program . Dalton Input Editor . Input files . GUI . Keyword library . Computational chemistry
Introduction Dalton Input Editor is a graphical user interface (GUI), which produces input files (.dal file) for chemical calculations in the computational program Dalton [1, 2, 3]. The quantum chemical program Dalton excels in property calculations and is based on the following separate programs; HERMIT, SIRIUS, ABACUS, and RESPONSE, covering one- and two-electron integrals, wave functions, energy derivatives, and response theory respectively. The program includes methods for Hartree-Fock, density functional theory, coupled-cluster, and multi reference states. Basis sets are expanded in localized Gaussian atomic orbitals. The Dalton Input Editor program serves the simple purpose of facilitating the creation of the necessary input files for performing quantum chemical computations using the Dalton program. The construction of these input files is a known hurdle restricting the general application of Dalton, and the graphical user interface presented in this paper serves to bypass that problem by Electronic supplementary material The online version of this article (https://doi.org/10.1007/s00894-020-04482-6) contains supplementary material, which is available to authorized users. * Kurt V. Mikkelsen [email protected] 1
Department of Chemistry, University of Copenhagen, Universitetsparken 5, 2100 Copenhagen Ø, Denmark
offering a fast and easy method of generating the crucial files. Construction of the Dalton input files is based on selections and deselections of keywords and associated specifications made in the GUI. Dalton Input Editor also provides the service of generating the structural input file MOLECULE.INP necessary for a Dalton computation by joining basis sets defined for each element in the studied molecule with the molecular structure taken from an .xyz file or Gaussian output file (.log and .out) utilizing the Dalton Input Editor associated Basis Sets program. An additional feature of Dalton Input Editor is its associated Library GUI
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