Coulomb and Exchange Integrals

[bob012345]

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.

 

[TeethWhitener]

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.

 

[TeethWhitener]

May be promising:
https://www.maths.ed.ac.uk/~bgoddard/files/Thesis_duplex.pdf

 

[bob012345]

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.

 

[bob012345]

May be promising:
https://www.maths.ed.ac.uk/~bgoddard/files/Thesis_duplex.pdf

Thanks for the thesis! It's exactly what I was looking for but couldn't find and believe me, I tried. Thanks again.