Finding Help with Computational Chemistry on PF

In summary, the conversation was about using Gaussian software for computational chemistry and encountering an error in the calculation. The individual was seeking advice on how to fix the error and what basis set and functional to use for calculating MO energies for compounds containing C, H, N, and Cu atoms. The error was caused by including the job name in the geometry optimization line. Removing it should resolve the issue.
  • #1
EL AALLAOUI Najla
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How did you find PF?: via Google

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 basis set and functional to calculate the MO energies knowing that I have C,H,N and Cu as atoms . And I attach the message received.

Thank you very Much
 

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  • #2
It looks like for some reason you’ve put the name of your job in the geometry optimization line. Gaussian is trying to read it as an option and is throwing a syntax error as a result. Remove that part and it should probably work.
 

1. How can I find help with computational chemistry on PF?

There are several ways to find help with computational chemistry on PF. One option is to post your question on the PF forums and wait for a response from other members. Another option is to search the PF forums for similar questions that have already been answered. You can also reach out to the PF moderators for assistance.

2. What resources are available for learning about computational chemistry on PF?

PF has a section dedicated to computational chemistry, which includes tutorials, guides, and other resources for learning about the subject. Additionally, there are many knowledgeable members on the forums who are willing to share their expertise and provide guidance.

3. Can I get help with specific computational chemistry software on PF?

Yes, PF has a section specifically for discussing and troubleshooting different computational chemistry software. You can post your questions and concerns there and receive assistance from other members who have experience with the software.

4. Is there a way to connect with other computational chemistry researchers on PF?

Yes, PF has a section for networking and connecting with other researchers in the field of computational chemistry. You can also join groups or discussions related to your specific area of research and connect with like-minded individuals.

5. How can I ensure that the help I receive on PF is accurate and reliable?

While PF is a community-driven platform, it is important to verify the information and advice you receive from other members. You can do this by cross-checking with other reputable sources and consulting with experts in the field. It is also helpful to provide as much detail and context as possible when asking for help on PF to ensure accurate and relevant responses.

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