Run an Input File - English

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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.
Width:980 Height:670
Duration:00:11:38 Size:9 MB

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Pre-requisite

Creating an Input File

  Assignment

Code files

  • Code-files-Run-an-input-file/
  • Code-files-Run-an-input-file/water/
  • Code-files-Run-an-input-file/water/water.xyz
  • Code-files-Run-an-input-file/water/water.inp
  • Code-files-Run-an-input-file/cyclohexane.inp
  • Code-files-Run-an-input-file/Benzene.inp

Script

Slides

  • Slides-Run-an-input-file/
  • Slides-Run-an-input-file/Run-an-Input-File.pdf
  • Slides-Run-an-input-file/st-logo-new.png
  • Slides-Run-an-input-file/fossee-logo.png
  • Slides-Run-an-input-file/Run-an-Input-File.tex
  • Slides-Run-an-input-file/orca-image.png