GRASP Manual for Users

Per Jönsson; Gediminas Gaigalas; Charlotte Froese Fischer; Jacek Bieroń; Ian P. Grant; Tomas Brage; Jörgen Ekman; Michel Godefroid; Jon Grumer; Jiguang Li; Wenxian Li

doi:10.3390/atoms11040068

GRASP Manual for Users

Per Jönsson, Gediminas Gaigalas, Charlotte Froese Fischer, Jacek Bieroń, Ian P. Grant, Tomas Brage, Jörgen Ekman, Michel Godefroid, Jon Grumer, Jiguang Li, Wenxian Li

Mathematical Physics

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Article number	68
Journal	Atoms
Volume	11
Issue number	4
DOIs	https://doi.org/10.3390/atoms11040068
Publication status	Published - 2023 Apr

Subject classification (UKÄ)

Mathematical Analysis

Free keywords

atomic properties
atomic wave function
configuration interaction
GRASP
multiconfigurational Dirac–Hartree–Fock

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10.3390/atoms11040068Licence: CC BY

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AU - Brage, Tomas

AU - Ekman, Jörgen

AU - Godefroid, Michel

AU - Grumer, Jon

AU - Li, Jiguang

AU - Li, Wenxian

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GRASP Manual for Users

Abstract

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