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
 

TeethWhitener

Science Advisor
Gold Member
1,310
694
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.
 

Want to reply to this thread?

"Advice for DFT study" You must log in or register to reply here.

Physics Forums Values

We Value Quality
• Topics based on mainstream science
• Proper English grammar and spelling
We Value Civility
• Positive and compassionate attitudes
• Patience while debating
We Value Productivity
• Disciplined to remain on-topic
• Recognition of own weaknesses
• Solo and co-op problem solving

Hot Threads

Top