Home   Manual

Not showing correct final results from Gaussian calculations


#1

Dear friends,

I recently ran into several cases that Avogadro did not show correct final results from Gaussian calculations.

Example 1, when using Avogadro to open the attached opt-example.out file, it shows the initial geometry instead of final one.

Example 2, when using Avogadro to open the attached ts-example.out file and “start animation” for the negative frequency vibration, the animation is completely wrong. Try it using GaussView and you will see the difference.

I am using windows version Avogadro. Can anyone confirm these observations?

These might seem trivial but it actually cost me quite some time, especially for the transition state cases. Although I did find the correct transition state, I thought I did not because Avogadro was showing me the wrong information. There was no error or warning message so I had no idea the animation was wrong.

Please find the attached files here:
attachments

Thank you very much.

Michael