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Topic Title: Viewing spin density with Chem3D/GAMESS
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Created On: 4/13/2009 10:56 AM
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 4/13/2009 10:56 AM
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Doug Barr

Posts: 1
Joined: 4/13/2009

I run Chem3D BioUltra 11.0. After modelling using the various Calculate Properties options within GAMESS, I would like to view Spin Density of radicals. However, even though I request Molecular Surfaces and Spin Density, I can't figure out how to graphically present the output. I used to use this functionality in older version of Chem3D which had MOPAC, and I miss it a lot...! Can anyone help, please?

Many thanks.
 4/13/2009 3:57 PM
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CS Talbot

Posts: 97
Joined: 2/26/2009

Tutorial 9: Mapping Surfaces (which you can access from the ChemBio3D Help menu) describes how to graphically display the spin density (by mapping to the surface). However, MOPAC or Gaussian is needed to calculate the Spin Density for mapping to the surface.

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