April 20, 2024, 02:21:25 AM
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Topic: Gaussian 09 beginner question: how to keep topological connections of molecules?  (Read 2891 times)

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Offline zhk2611

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Hi guys,
I am new to the Gaussian program. Now I am using Gaussian 09W to optimize the geometry of some organic molecules. The problem I encountered- while using keyword Opt, the program often gives out results with different topological connections of carbon atoms (i.e. breaking rings of carbon atoms in the input structure and forming rings elsewhere). So is there a way to tell the program to keep the bonds not-to-be-eliminated?
Thanks. 

Offline ropy

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make sure the input molecule is close to the local energy minima . Dont give any strained molecule. As gaussian 09 finds closest "local" minima not the "global" ,SCF is converging to the minima closest to your input and stopping there . You may find many optimised structure according to your input if you play with it a little bit . 

Offline curiouscat

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Hi guys,
I am new to the Gaussian program. Now I am using Gaussian 09W to optimize the geometry of some organic molecules. The problem I encountered- while using keyword Opt, the program often gives out results with different topological connections of carbon atoms (i.e. breaking rings of carbon atoms in the input structure and forming rings elsewhere). So is there a way to tell the program to keep the bonds not-to-be-eliminated?
Thanks.

No. You can't. Not typically. There are ways to constrain bond lenths etc. in DFT codes but not typically used.

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