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Atomic multiconfigurational Dirac-Fock package

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Abstract

The relativistic Dirac-Fock equations are set up and solved numerically within the framework of the multiconfiguration approximation. This provides energy eigenvalues and orbital wavefunctions that can be used to calculate various atomic properties.
Authors:
Grant, I P; McKenzie, B J; Norrington, P H; [1]  Mayers, D F; [2]  Pyper, N C [3] 
  1. Oxford Univ. (UK). Dept. of Theoretical Chemistry
  2. Oxford Univ. (UK). Computing Lab.
  3. Cambridge Univ. (UK). Dept. of Chemistry
Publication Date:
Dec 01, 1980
DOI:
https://doi.org/10.1016/0010-4655(80)90041-7
Product Type:
Journal Article
Reference Number:
AIX-12-597420; EDB-81-118410
Resource Relation:
Journal Name: Comput. Phys. Commun.; (Netherlands); Journal Volume: 21:2
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; DIRAC EQUATION; COMPUTER CODES; ATOMS; EIGENVALUES; FORTRAN; HARTREE-FOCK METHOD; ITERATIVE METHODS; J-J COUPLING; NUMERICAL SOLUTION; SELF-CONSISTENT FIELD; SLATER METHOD; WAVE FUNCTIONS; COUPLING; DIFFERENTIAL EQUATIONS; EQUATIONS; FUNCTIONS; INTERMEDIATE COUPLING; PARTIAL DIFFERENTIAL EQUATIONS; PROGRAMMING LANGUAGES; WAVE EQUATIONS; 640305* - Atomic, Molecular & Chemical Physics- Atomic & Molecular Theory- (-1987)
OSTI ID:
6249433
Country of Origin:
Netherlands
Language:
English
Other Identifying Numbers:
Journal ID: CODEN: CPHCB
Submitting Site:
INIS
Size:
Pages: 207-231
Announcement Date:
Apr 01, 1981

Journal Article:

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Citation Formats

Grant, I P, McKenzie, B J, Norrington, P H, Mayers, D F, and Pyper, N C. Atomic multiconfigurational Dirac-Fock package. Netherlands: N. p., 1980. Web. doi:10.1016/0010-4655(80)90041-7.
Grant, I P, McKenzie, B J, Norrington, P H, Mayers, D F, & Pyper, N C. Atomic multiconfigurational Dirac-Fock package. Netherlands. https://doi.org/10.1016/0010-4655(80)90041-7
Grant, I P, McKenzie, B J, Norrington, P H, Mayers, D F, and Pyper, N C. 1980. "Atomic multiconfigurational Dirac-Fock package." Netherlands. https://doi.org/10.1016/0010-4655(80)90041-7.
@misc{etde_6249433,
title = {Atomic multiconfigurational Dirac-Fock package}
 author = {Grant, I P, McKenzie, B J, Norrington, P H, Mayers, D F, and Pyper, N C}
 abstractNote = {The relativistic Dirac-Fock equations are set up and solved numerically within the framework of the multiconfiguration approximation. This provides energy eigenvalues and orbital wavefunctions that can be used to calculate various atomic properties.}
 doi = {10.1016/0010-4655(80)90041-7}
 journal = []
 volume = {21:2}
 journal type = {AC}
 place = {Netherlands}
 year = {1980}
 month = {Dec}
 }