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greglandrum / yaehmop

Yet Another extended Hueckel Molecular Orbital Package
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Overlap integrals implemented #36

Closed Leticia-maria closed 6 months ago

Leticia-maria commented 2 years ago

Which overlap integrals are implemented on this package? @greglandrum

greglandrum commented 2 years ago

Extended Hueckel theory just requires overlap integrals using slater-type orbitals (not Gaussians). These are implemented in this file: https://github.com/greglandrum/yaehmop/blob/cfb5aeebbdf5ae93c4f4eeb14c7a507dea54ae9e/tightbind/mov.c

Leticia-maria commented 2 years ago

Thanks, but do you have the paper that shows the formalism of your implementation? @greglandrum I would like to cite, because I am implementing something relatable

Leticia-maria commented 2 years ago

Could you share? Thanks for your attention @greglandrum 🤗

greglandrum commented 2 years ago

@Leticia-maria I don't have a reference for that. The implementation in YAeHMOP was ported from a much older fortran implementation.

ghutchis commented 2 years ago

I would guess the most appropriate references would be Roald's EHT papers. I haven't checked the "Orbital Interactions" textbook if it mentions much about the implementation.

e.g. https://doi.org/10.1063/1.1734456 https://doi.org/10.1063/1.1725601