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April 7, 2020

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Author Message
jackygrahamez
Unregistered guest
Posted on Tuesday, December 02, 2008 - 5:42 pm:   

When modeling the steps of a chemical reaction, its important to have atomic coordinates for the substrate and product of the reaction. Is there a way to build these reaction steps in the "Working Demo"
JR Schmidt
Moderator
Username: Schmidt

Post Number: 58
Registered: 11-2006
Posted on Tuesday, December 02, 2008 - 6:11 pm:   

Normally one models a reaction by calculating the energies of the (optimized) reactants, products, and transition state.

If you have located the correct transition state, an IRC should lead you (in one direction) to products, and the other direction to reactants.

All these calculations can be done with WebMO, although you likely will not enough enough CPU time allowed on the demo server to do them well.
David Toelkes
Unregistered guest
Posted on Sunday, December 22, 2019 - 6:48 pm:   

I have the Transition State Optimization output. How do I set up an IRC calculation using this geometry? I get a run error wWhen I submit as:

#N B3LYP/6-311+G(2d,p) IRC=(CalcFC) FREQ Geom=Connectivity
----------------------------------------------------------
Cannot combine IRC and frequency calculations.
----------------------------------------------------------
What should I do to set up the run stream?

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