GRASP Manual for Users

Per Jonsson,Gediminas Gaigalas,Charlotte Froese Fischer,Jacek Bieron,Ian P. Grant,Tomas Brage,Jorgen Ekman,Michel Godefroid,Jon Grumer,Jiguang Li,Wenxian Li

ATOMS（2023）

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摘要

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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关键词

GRASP, atomic properties, atomic wave function, multiconfigurational Dirac-Hartree-Fock, configuration interaction

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