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Lori Watson, Earlham College
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Need some molecules calculated?

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!
Chris Mullins, University of Kentucky
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Joined: 03/14/2008 - 3:42pm

Hi Lori,

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

 Thanks!

 

Chris

Lori Watson, Earlham College
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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.
Sibrina Collins, The Charles H. Wright of Museum of African American History
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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

Lori Watson, Earlham College
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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? 
Sibrina Collins, The Charles H. Wright of Museum of African American History
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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

Lori Watson, Earlham College
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Hi Sibrina--if you could send me the .pdb file, that would be great!
Sibrina Collins, The Charles H. Wright of Museum of African American History
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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