Finding Help with Computational Chemistry on PF

[EL AALLAOUI Najla]

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

 

[TeethWhitener]

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.