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Saturday, May 24, 2008

spectra UV-vis gaussian

Gaussian is a powerful, command-line driven,
computational chemistry application including
both ab initio and semi-empirical methods.

It is not included in Chem3D (the Gaussian menu option
appears gray), but can be purchased directly from
Chem3D 11 provides an interface for Gaussian
calculations. The model in the Chem3D window
transparently provides the data for creating Gauss-
ian jobs or running Gaussian calculations. Version
11.0 supports all Gaussian calculations.
The Gaussian interface offers several Gaussian fea-
tures, including prediction of NMR, UV, IR, and
Raman spectra.

Using Gaussian, Chem & Bio 3D can predict
NMR, IR/Raman, and UV/VIS spectra. To calcu-
late a spectrum, go to Calculations>Gaussian Interface
and select the spectrum you want.
NOTE: Depending on your computer’s speed and memory,
and the size of the model, Gaussian calculations may take
several minutes.
TIP: Run a minimization before predicting spectra. MM2
is faster than Gaussian minimization, and is usually ade-
quate. Gaussian may fail to produce a spectrum if the model
is not at a minimum energy state.

Viewing Spectra
To view the predicted spectra, Go to View>Spec-
trum Viewer. For each prediction that you run on a
given compound, a new tab will open in the Spec-
trum Viewer.


he Gaussian menu in Chem3D was designed for a Gaussian Mac application well before MacOS X that was never released by Gaussian. Gaussian has released a version of Gaussian for MacOSX (Gaussian98M). Chem3D was not designed for this version of Gaussian and will not directly interface to it. If you do have Gaussian 98M, then you can use Chem3D to create input files that you can run with G98M. You can also use G98M to create cube files for visualization of surfaces in Chem3D.


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