Implementing a Density Functional Theory Calculation

The steps to carry out a DFT calculation are:

1. Download or create a molecular or extended structure.

The file name is [my_molecule].car.

2. Copy an input file so is has the same root name as the structure file The file name is [my_molecule].input.

3. Create a job file that describes the type of batch queue including number of processors, CPU time limit and memory requested.

The file name is [my_molecule].job

4. Launch the job. Once the job is running you can monitor its progress by typing qstat.

5. Analyze the output. The output is given mainly in the file with name [my_molecule].outmol. This file contains the energy of the system and any molecular properties you requested including charges, dipoles, vibrational frequencies, electronic transitions etc.

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