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Multiconfiguration Hartree-Fock Method

  1. Apr 23, 2008 #1
    I'll be using the Grasp2K relativistic atomic structure package this year, and I'm trying to find some good sources of information on the Hartree-Fock method. I'm having trouble getting my head around some of the finer points, so I figure the best thing to do is get my hands on as many sources as possible. So far Physics of Atoms and Molecules by Bransden and Joachain has been quite useful, but the more sources the better. If anyone here has come across something good I would greatly appreciate any recommendations.

  2. jcsd
  3. Apr 23, 2008 #2


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    Bethe goes over Hartree-Fock in some detail in his book:

    "Intermediate Quantum Mechanics"

    I like it.
  4. May 1, 2008 #3
    For the sake of completeness, in case anyone needs a reference in the future, I found that the following book is an absolutely must have for any relativistic atomic structure calculations, and also provides the most thorough coverage of Dirac-Hartree-Fock theory.

    Relativistic Quantum Theory of Atoms and Molecules: Theory and Computation, by I.P. Grant

    Last edited by a moderator: Apr 23, 2017
  5. May 1, 2008 #4


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    ahh. Thank you very much. I have an old review article by Grant ("Relativistic Calculations of Atomic Structure") that I use a lot for relativistic matrix elements, but I didn't know that he wrote a book.
    Last edited by a moderator: Apr 23, 2017
  6. May 14, 2008 #5
    You may also find helpful the chapters written by Grant in the book,

    Methods in Computational Chemistry, Volume 2, Relativistic Effects in Atoms and Molecules.
  7. Oct 2, 2009 #6
    Hi .... I am also using GRASP2k code to get multi configuration wave function for Li- 1s2, (2s2+ 2p-2 + 2p+2). I am struggling to get a converged OL type wave function for this system. Have anybody succeeded in this?.. If yes, can you share with me the procedure?

    Thanking you in Advance.
  8. Dec 14, 2011 #7
    Hello it is gulubik who is trying to use GRASP2K. Is it possible to use this program via windows?
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