CuO Unit Cell Optimization w/ DFT: Tips & Advice

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SUMMARY

The discussion focuses on optimizing the CuO unit cell and CuO(1 1 1) using the Gaussian interface and Density Functional Theory (DFT) calculations. Users are encouraged to explore various basis sets and functionals, as previous attempts have not yielded successful results. It is recommended to seek out tutorials that provide example input files to better understand the Gaussian program's functionality and troubleshooting methods.

PREREQUISITES
  • Familiarity with Gaussian software for computational chemistry
  • Understanding of Density Functional Theory (DFT) calculations
  • Knowledge of basis sets and functionals in quantum chemistry
  • Experience with crystallography concepts, specifically unit cell optimization
NEXT STEPS
  • Research Gaussian input file examples for CuO optimization
  • Explore different basis sets and functionals suitable for DFT calculations
  • Learn about troubleshooting common issues in DFT calculations
  • Investigate advanced tutorials on unit cell optimization techniques
USEFUL FOR

Researchers and students in computational chemistry, materials scientists working on CuO properties, and anyone involved in optimizing crystal structures using DFT methods.

Muhammadfahad
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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
 
Chemistry news on Phys.org
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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