Coulomb and Exchange Integrals

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Discussion Overview

The discussion revolves around the search for a table of Coulomb and exchange integrals specifically for Lithium and other elements. It touches on the challenges of finding such integrals and the factors that influence their values, including basis sets and levels of theory.

Discussion Character

  • Exploratory
  • Technical explanation
  • Homework-related

Main Points Raised

  • One participant expresses a need for a table of Coulomb and exchange integrals for Lithium and beyond, noting the difficulty in finding resources beyond basic integrals for Helium.
  • Another participant points out that the integrals depend on the basis set and level of theory, suggesting that tabulated values may be rare and recommending the CCCBDB resource.
  • A suggestion is made to use ab initio programs like Gaussian or Molpro to evaluate the integrals at a desired level of theory.
  • A participant mentions their interest in first-order perturbation theory calculations and notes the lack of available integrals beyond the first excited state for certain elements.
  • Links to a thesis are shared, which one participant finds helpful in their search for the desired information.

Areas of Agreement / Disagreement

Participants generally agree on the complexity of finding Coulomb and exchange integrals and the factors that influence them, but there is no consensus on the availability of comprehensive tables or specific resources.

Contextual Notes

The discussion highlights limitations in available resources and the dependence on specific computational methods and assumptions in ab initio calculations.

bob012345
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TL;DR
I'm looking for a table of Coulomb and exchange integrals for Lithium and beyond.
Summary: I'm looking for a table of Coulomb and exchange integrals for Lithium and beyond.

I'm looking for a convenient table of Coulomb and exchange integrals for Lithium and beyond. I've looked everywhere and I find integrals for J,K 1s, 2s or 1s,2p for Helium. Does anyone know of a resource? Thanks.
 
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The integrals in question will depend on the basis set, level of theory, etc. All the standard concerns with ab initio calculations. You could look for several different limits (HF complete basis set limit, non-relativistic limit, full CI limit, etc), but the chances that someone has tabulated them are probably relatively slim. Maybe try CCCBDB.

If you have access to Gaussian or Molpro or some other ab initio program, you can usually get the program to evaluate the integrals at a desired level of theory. Best of luck.
 
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TeethWhitener said:
The integrals in question will depend on the basis set, level of theory, etc. All the standard concerns with ab initio calculations. You could look for several different limits (HF complete basis set limit, non-relativistic limit, full CI limit, etc), but the chances that someone has tabulated them are probably relatively slim. Maybe try CCCBDB.

If you have access to Gaussian or Molpro or some other ab initio program, you can usually get the program to evaluate the integrals at a desired level of theory. Best of luck.
Thanks for responding! I'm just looking for first order pertubation theory calculations for now. Many texts have 1s2s integrals for the first excited state but not higher or not beyond 1s-something such as for the Beryllium ground state. In the meantime, I've gained practice doing the integrals myself to first order. Thanks again.
 

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