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Outline:Explain the code written in the input file. Copy and rename the files for comparision. Use the terminal to run the commands. Create an alias for the path to fetch the orca program. Run the input file in the ORCA environment Generate the output and channel it to a text editor. Geometry optimization of water using Hartree Fock method. Show the Final single point energy and converged cycles in the output file. Compare the values of the xyz coordinates in the xyz files before and after optimisation in ORCA. Compare the bond lengths and bond angle of water molecule obtained using ORCA with the ones obtained in Avogadro. Analyse the generated output using a VI editor.
Explain the code written in the input file. Copy and rename the files for comparision. Use the terminal to run the commands. Create an alias for the path to fetch the orca program. Run the input file in the ORCA environment Generate the output and channel it to a text editor. Geometry optimization of water using Hartree Fock method. Show the Final single point energy and converged cycles in the output file. Compare the values of the xyz coordinates in the xyz files before and after optimisation in ORCA. Compare the bond lengths and bond angle of water molecule obtained using ORCA with the ones obtained in Avogadro. Analyse the generated output using a VI editor.
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