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GRASP Manual for Users

Jönsson, Per ; Gaigalas, Gediminas ; Fischer, Charlotte Froese ; Bieroń, Jacek ; Grant, Ian P. ; Brage, Tomas LU ; Ekman, Jörgen ; Godefroid, Michel ; Grumer, Jon and Li, Jiguang , et al. (2023) In Atoms 11(4).
Abstract

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.

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author
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organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
atomic properties, atomic wave function, configuration interaction, GRASP, multiconfigurational Dirac–Hartree–Fock
in
Atoms
volume
11
issue
4
article number
68
publisher
MDPI AG
external identifiers
  • scopus:85146517458
ISSN
2218-2004
DOI
10.3390/atoms11040068
language
English
LU publication?
yes
id
753e6f54-b080-47c8-b7bb-ab86bc5a2c52
date added to LUP
2024-01-12 12:31:08
date last changed
2024-01-12 12:33:24
@article{753e6f54-b080-47c8-b7bb-ab86bc5a2c52,
  abstract     = {{<p>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.</p>}},
  author       = {{Jönsson, Per and Gaigalas, Gediminas and Fischer, Charlotte Froese and Bieroń, Jacek and Grant, Ian P. and Brage, Tomas and Ekman, Jörgen and Godefroid, Michel and Grumer, Jon and Li, Jiguang and Li, Wenxian}},
  issn         = {{2218-2004}},
  keywords     = {{atomic properties; atomic wave function; configuration interaction; GRASP; multiconfigurational Dirac–Hartree–Fock}},
  language     = {{eng}},
  number       = {{4}},
  publisher    = {{MDPI AG}},
  series       = {{Atoms}},
  title        = {{GRASP Manual for Users}},
  url          = {{http://dx.doi.org/10.3390/atoms11040068}},
  doi          = {{10.3390/atoms11040068}},
  volume       = {{11}},
  year         = {{2023}},
}