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Chemistry Forums for Students => Physical Chemistry Forum => Topic started by: NajlaELAALLAOUI on December 16, 2021, 06:28:28 PM

Title: How can I get the optimization of organomettalic compounds using Gaussian ?
Post by: NajlaELAALLAOUI on December 16, 2021, 06:28:28 PM

Hello everyone, I hope you are doing well

    Recently, I’ve been trying to calculate the optimization and Uv spectra of organometallic compounds  using  the Gaussian software .it’s my first time for the computational chemistry and I am inexperienced . When I run the measure using B3LYP/6-311G basis set I  have an error in my calculation and I don't know what the problem is. So, I would be grateful if you show me how to solve it and could you give me the advice about the proper method to calculate the MO energies. And I attach the message received.

Thank you very Much

Title: Re: How can I get the optimization of organomettalic compounds using Gaussian ?
Post by: ar_sachin on December 17, 2021, 01:45:49 AM

Hello,

   Let me say this first, I do not use Gaussian. But looking at the snippet of the output you posted, I can see that the program has detected a syntax error. That simply means, there is either a spelling mistake in your input file or the format of the file is not correct. Maybe look at examples of the input file in their manual.

 NOTE: The program always tells you what is wrong.

Hope this helps you a little at least

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with best
Sachin