Programs in Physics & Physical Chemistry
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|Manuscript Title: JJGEN: A flexible program for generating lists of jj-coupled configuration state functions|
|Authors: L. Sturesson, P. Jönsson, C. Froese Fischer|
|Program title: JJGEN|
|Catalogue identifier: ADZG_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 177(2007)539|
|Programming language: Fortran.|
|Computer: Intel compatible PC.|
|Operating system: Linux, Unix.|
|Word size: 32 bits|
|Keywords: multiconfiguration Dirac-Hartree-Fock, electron correlation, valence correlation, core-valence correlation, core-core correlation, pair correlation, jj-coupled configuration state functions, configuration expansion, inactive orbitals, active orbitals, active set, active space, complete active space, restricted active space, reference set, multireference set, excitations.|
|PACS: 31.25.Eb, 31.25.Jf, 32.10.-f, 32.30.-r.|
Nature of problem:
Generation of lists of jj-coupled configuration state functions to describe different electron correlation effects in many-electron atoms.
From a set of reference configurations a list of jj-coupled configuration state functions is generated by excitations to an active set of orbitals. Imposing restrictions on the allowed excitations the configuration expansion can be targeted to describe different correlation effects.
The complexity of the cases that can be handled is entirely determined by the grasp2K package  used for the generation of the electronic wave-functions.
CPU time required to execute test cases: few seconds.
|||P. Jönsson, X. He, C. Froese Fischer, and I.P. Grant Comput. Phys. Commun. 177(2007)597|
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