Advice for DFT study

Hello everyone
Currently, I am trying to optimize CuO unit cell and CuO(1 1 1) through using gaussian interface and DFT calculation method. can somebody guide me the appropriate parameters in order to do that because so far all the basis sets and functional have failed to work so if you could guide me to appropriate parameters or appropriate forum then that would be great
thank you


Science Advisor
Gold Member
It’s tough to troubleshoot what’s going wrong with the little info you’ve given. There are a lot of ways a calculation can fail. I would recommend (especially with a ubiquitous program like Gaussian) that you search around for tutorials with example input files and play around with them to get a feel for how the program works.

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