GRASP Manual for Users
(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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/753e6f54-b080-47c8-b7bb-ab86bc5a2c52
- author
- organization
- publishing date
- 2023-04
- 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}}, }