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GRASP Manual for Users
Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM).ORCID iD: 0000-0001-6818-9637
Vilnius Univ, Inst Theoret Phys & Astron, LT-01022 Vilnius, Lithuania..
Univ British Columbia, Dept Comp Sci, Vancouver, BC V6T 1Z4, Canada..
Uniwersytet Jagiellonski, Inst Fizyki Teoretycznej, PL-30348 Krakow, Poland..ORCID iD: 0000-0002-0063-4631
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2023 (English)In: Atoms, E-ISSN 2218-2004, Vol. 11, no 4, article id 68Article in journal (Refereed) Published
Abstract [en]

grasp is a software package in Fortran 95, adapted to run in parallel under MPI, for research in atomic physics. The basic premise is that, given a wave function, any observed atomic property can be computed. Thus, the first step is always to determine a wave function. Different properties challenge the accuracy of the wave function in different ways. This software is distributed under the MIT Licence.
Place, publisher, year, edition, pages
MDPI, 2023. Vol. 11, no 4, article id 68
Keywords [en]
GRASP, atomic properties, atomic wave function, multiconfigurational Dirac-Hartree-Fock, configuration interaction
National Category
Atom and Molecular Physics and Optics
Identifiers
URN: urn:nbn:se:mau:diva-61069DOI: 10.3390/atoms11040068ISI: 000978063800001Scopus ID: 2-s2.0-85146517458OAI: oai:DiVA.org:mau-61069DiVA, id: diva2:1771324
Available from: 2023-06-20 Created: 2023-06-20 Last updated: 2025-09-08Bibliographically approved

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Jönsson, PerEkman, Jörgen

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