Finding Help with Computational Chemistry on PF

AI Thread Summary
The discussion centers on a user's experience with Gaussian software for calculating optimization and UV spectra of organometallic compounds, specifically using the B3LYP/6-311G basis set. The user encounters a syntax error due to incorrectly including the job name in the geometry optimization line. A solution is provided, suggesting the removal of the job name to resolve the error. Additionally, there is a request for advice on the appropriate basis set and functional for calculating molecular orbital energies for compounds containing carbon, hydrogen, nitrogen, and copper.
EL AALLAOUI Najla
Messages
8
Reaction score
0
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
 

Attachments

  • Capture.PNG
    Capture.PNG
    19 KB · Views: 168
Chemistry news on Phys.org
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.
 
Thread 'How to make Sodium Chlorate by Electrolysis of salt water?'
I have a power supply for electrolysis of salt water brine, variable 3v to 6v up to 30 amps. Cathode is stainless steel, anode is carbon rods. Carbon rod surface area 42" sq. the Stainless steel cathode should be 21" sq. Salt is pure 100% salt dissolved into distilled water. I have been making saturated salt wrong. Today I learn saturated salt is, dissolve pure salt into 150°f water cool to 100°f pour into the 2 gallon brine tank. I find conflicting information about brine tank...
Engineers slash iridium use in electrolyzer catalyst by 80%, boosting path to affordable green hydrogen https://news.rice.edu/news/2025/engineers-slash-iridium-use-electrolyzer-catalyst-80-boosting-path-affordable-green Ruthenium is also fairly expensive (a year ago it was about $490/ troy oz, but has nearly doubled in price over the past year, now about $910/ troy oz). I tracks prices of Pt, Pd, Ru, Ir and Ru. Of the 5 metals, rhodium (Rh) is the most expensive. A year ago, Rh and Ir...
Back
Top