Submitted by Lori Watson / Earlham College on Thu, 06/17/2010 - 08:23
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Research
Do you have some molecules you'd like to have some calculations on?  I've got three research students with me this summer who I know would love to help!  We mostly use density functional theory to calculate things like geometry, transition states, reaction energies, molecular orbitals, etc.  If you have an inorganic (no more than 2 metals) system (or even an organic one) you'd like calculated, let me know!
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Computational
computational chemistry
Chris Mullins / University of Kentucky

Hi Lori,

 I think I might have somethings in mind. What kinds of information do you need?

 Thanks!

 

Chris

Mon, 06/21/2010 - 12:27 Permalink
Lori Watson / Earlham College
Hi Chris!  Sorry, I just saw your response!  At minimum, a Chem Draw structure and what kinds of things you'd like calculated (optimized geometry, etc.) and if you have any preference as to basis set and method (otherwise I'll just use my judgement).  It will go faster if you have very good input geometries, so if you happen to have a crystal structure, the xyz coordinates would be great.
Wed, 06/30/2010 - 08:58 Permalink
Sibrina Collins / College of Arts and Sciences at Lawrence Technological University

Dear Lori,

I have a crystal structure of a gold (III) complex. Could you run some calculations with gold? I know with the heavy metals, it can be a challenge. Sibrina Collins, PhD College of Wooster

Mon, 07/19/2010 - 20:39 Permalink
Lori Watson / Earlham College
Hi Sibrina!  Now that I've spent the last week and half running calculations with lanthanides and actinides, Au sounds pretty light :)  Send it along!  What kinds of things do you want to know? 
Wed, 07/28/2010 - 20:18 Permalink
Sibrina Collins / College of Arts and Sciences at Lawrence Technological University

Hey Lori,

Thanks for your note. I have the crystal structure of the complex, what files would you need? I would like the predicted IR spectrum, HOMO and LUMO, and UV-vis if possible.

Sibrina Collins, PhD College of Wooster

Fri, 08/06/2010 - 21:49 Permalink
Lori Watson / Earlham College
Hi Sibrina--if you could send me the .pdb file, that would be great!
Wed, 08/11/2010 - 11:21 Permalink
Sibrina Collins / College of Arts and Sciences at Lawrence Technological University

Hey Lori,

Sure, I can send you the .pdb file of the Au structure. This contains the X,Y,Z coordinates?

Sibrina Collins, PhD College of Wooster

Mon, 08/16/2010 - 17:12 Permalink