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Topic Title: How to import optimized geometry from GAMESS?
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Created On: 12/14/2020 1:39 PM
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 12/14/2020 1:39 PM
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bdick

Posts: 1
Joined: 7/22/2014

I want to calculate vibrational frequencies with GAMESS. This needs to be done at the optimized geometry. I can start an energy minimization, but when I follw this by a frequency run (or IR/Raman run), the calculation is performed at the original geometry, not the previously optimized gemoetry. How can I tell Chem3D to use the result of the previous optimization?

many thanks

B. Dick

 1/19/2021 9:51 AM
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CS RNA

Posts: 691
Joined: 2/25/2009

You need perform the following steps.


1. Minimize Energy through MM2
2. Minimize (Energy/Geometry) through GAMESS (GAMESS Interface sub menu)
3. Optimize to Transition State (GAMESS Interface sub menu)
4. Predict IR/RAMAN Spectrum or any other GAMESS calculation/prediction



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