menu click “Preview”. Then click “Generate”. This will show you the job input file. The default exchange-correlation functional will likely be HF (for Hartree-Fock), as listed at the top. You can change this to another exchange-correlation functional by replacing the HF text with something else. Then click the right arrow to start the job. Make sure to click “OK” to continue.
Exchange-Correlation Functional Keyword HF HF LDA SVWN PBE PBEPBE BLYP BLYP B3LYP B3LYP m05-2x MO52X Make a chart comparing your results (bond lengths, atomization energies), along with the timing of the molecules, for each of the DFT methods as well as HF. Comment on the accuracy and timing of the different methods. 6. Nanoparticles can vary in size, and be as large as several hundred (~1000 Å) in diameter – much beyond the size that we can model with DFT methods. Smaller particles, known as clusters, however are computationally feasible using electronic structure methods. In addition clusters often display much different, often useful, properties than their larger counterparts. You are to model silicon clusters, or Si