<html><head><meta http-equiv="Content-Type" content="text/html charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class="">Hi Sagar,</div><div class=""><br class=""></div><div class="">I see that you've been working with cclib, which is a great start.</div><div class=""><br class=""></div><div class="">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.</div><div class=""><br class=""></div><div class=""><a href="https://en.wikipedia.org/wiki/Electron_localization_function" class="">https://en.wikipedia.org/wiki/Electron_localization_function</a></div><div class=""><a href="https://en.wikipedia.org/wiki/Atoms_in_molecules" class="">https://en.wikipedia.org/wiki/Atoms_in_molecules</a></div><div class=""><br class=""></div><div class="">There's an implementation of QTAIM in Avogadro, although I don't know how easy it is to follow.</div><div class=""><br class=""></div><div class="">Hope that helps,</div><div class="">-Geoff</div><div class=""><br class=""></div><div class="">
---<br class="">Prof. Geoffrey Hutchison<br class="">Department of Chemistry<br class="">University of Pittsburgh<br class="">tel: (412) 648-0492<br class="">email: <a href="mailto:geoffh@pitt.edu" class="">geoffh@pitt.edu</a><br class="">web: <a href="http://hutchison.chem.pitt.edu/" class="">http://hutchison.chem.pitt.edu/</a>
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<br class=""><div><blockquote type="cite" class=""><div class="">On Mar 3, 2017, at 12:42 AM, Sagar Gaur <<a href="mailto:gaursagar21@gmail.com" class="">gaursagar21@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">Hi,<div class="">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.</div><div class="">Please suggest what could be a good starting point, other than reading the suggested paper to increase chances of selection.<br clear="all" class=""><div class=""><br class=""></div>Thanks,<br class=""><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr" class=""><font color="#38761d" class="">Sagar Gaur</font><div class=""><font color="#444444" class="">IIIT Hyderabad</font></div></div></div>
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