Multiconfiguration Hartree-Fock Method

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Discussion Overview

The discussion revolves around the Multiconfiguration Hartree-Fock method, particularly in the context of using the Grasp2K relativistic atomic structure package. Participants seek resources, share recommendations, and discuss challenges related to obtaining converged wave functions.

Discussion Character

  • Exploratory
  • Technical explanation
  • Homework-related

Main Points Raised

  • One participant is looking for additional resources on the Hartree-Fock method, mentioning that "Physics of Atoms and Molecules" by Bransden and Joachain has been useful.
  • Another participant recommends Bethe's "Intermediate Quantum Mechanics" for its detailed coverage of Hartree-Fock.
  • A participant highlights the importance of I.P. Grant's book "Relativistic Quantum Theory of Atoms and Molecules" for relativistic atomic structure calculations and Dirac-Hartree-Fock theory.
  • One participant mentions an old review article by Grant that they frequently use for relativistic matrix elements.
  • Another recommendation includes chapters by Grant in "Methods in Computational Chemistry, Volume 2" focusing on relativistic effects.
  • A participant shares their experience using GRASP2K to obtain a multi-configuration wave function for Li and expresses difficulty in achieving a converged wave function.
  • Another participant inquires about the possibility of using GRASP2K on Windows.

Areas of Agreement / Disagreement

Participants generally agree on the value of certain resources for understanding the Hartree-Fock method and relativistic calculations, but there is no consensus on the specific challenges related to using GRASP2K or achieving convergence in wave functions.

Contextual Notes

Some participants express uncertainty regarding the procedures for obtaining converged wave functions and the compatibility of GRASP2K with different operating systems.

Who May Find This Useful

Readers interested in relativistic atomic structure calculations, the Hartree-Fock method, and the use of computational chemistry software may find this discussion beneficial.

Kazza_765
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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.

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

"Intermediate Quantum Mechanics"

I like it.
 
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

https://www.amazon.com/dp/0387346716/?tag=pfamazon01-20
 
Last edited by a moderator:
Kazza_765 said:
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

https://www.amazon.com/dp/0387346716/?tag=pfamazon01-20

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:
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.
 
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.
 
Hello it is gulubik who is trying to use GRASP2K. Is it possible to use this program via windows?
 

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