Customize Gauss View! Part 2 [Add NMR reference]

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When you open the log file of the NMR calculation in Gauss View, you can see the NMR spectrum as shown below. At this time, you can see the numerical value of the chemical shift with respect to the reference material.

General references, TMS, H2O, NH3, B2H6, are included by default, but others are not included.

This is a very difficult point when performing NMR calculations for other atoms than protons and carbon. You have to import the reference material into Gauss View yourself!

So, the second topic of the Gauss View customization series is about how to add NMR references.

see also: Customize Gauss View! Part 1 [Expand the molecular palette]

日本語版記事: Gauss View をカスタマイズしよう!その2【NMR の referenceを追加】

Edit nmr.data file

Open the folder that contains Gauss View, and open nmr.data file using TextEdit or Xcode, or Sublime text.

In the default setting, the reference information is written as follows.

Adding the reference material to Gauss View is super easy. Just edit the nmr.data file.

For example, add the following line to the nmr.data file.

After editing nmr.data file, restar Gauss View and open the NMR calculation log file. Then, you can select the TMS calculated by wB97XD as a reference as shown below.

Summary

Adding NMR reference to Gauss View is very easy, just edit nmr.data file.

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