[Openchemistry-developers] GSoC project on Advanced Analysis of Quantum Chemistry Data

[Geoffrey Hutchison]

Hi Sagar,

I see that you've been working with cclib, which is a great start.

I think a good starting point would be to look at how you'd implement derivatives, gradients, and Laplacians of the gaussian type orbitals using cclib. Both ELF and AIM use these derivatives to do the analysis.

https://en.wikipedia.org/wiki/Electron_localization_function <https://en.wikipedia.org/wiki/Electron_localization_function>
https://en.wikipedia.org/wiki/Atoms_in_molecules <https://en.wikipedia.org/wiki/Atoms_in_molecules>

There's an implementation of QTAIM in Avogadro, although I don't know how easy it is to follow.

Hope that helps,
-Geoff

---
Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: geoffh at pitt.edu
web: http://hutchison.chem.pitt.edu/

> On Mar 3, 2017, at 12:42 AM, Sagar Gaur <gaursagar21 at gmail.com> wrote:
> 
> Hi,
> I am interested in doing the Advanced Analysis of Quantum Chemistry Data project for GSoC 17. I am going to start my MS in quantum computational chemistry starting this summer after finishing my bachelor's program in computer science.
> Please suggest what could be a good starting point, other than reading the suggested paper to increase chances of selection.
> 
> Thanks,
> Sagar Gaur
> IIIT Hyderabad

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