iOpenShell » Q-Chem specific questions » How to set up a transition state search and how to set up and use frozen string

How to set up a transition state search and how to set up and use frozen string

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Author Post
Member
Registered: Apr 2018
Posts: 1
I cannot figure out how to use IQMOL to set up a transitions state search or how to use and set the frozen string method using IQMOL as my tool for QChem 5. Can someone help me. For instance HCN==> CNH or Ethane ==> H2 + Ethene.
Administrator
Registered: Oct 2017
Posts: 10
You need to click Calculation -> Q-Chem Setup -> Calculate -> Transition state

You can write additional keywords with algorithm selection directly to the field with the input.

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iOpenShell » Q-Chem specific questions » How to set up a transition state search and how to set up and use frozen string