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Creating an Input File - English

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Outline:
Creating an Input File 

About Orca input file.
Create a 3D model of a water molecule in Avogadro.
Optimize the geometry of the molecule in Avogadro.
Measure O-H bond length in the water molecule.
Measure the bond angle of the water molecule
Save the structure in .xyz file format.
About xyz file.
About Spin multiplicity.
Generate the input file for Orca using Avogadro.
Save the structure in .inp file format.
Width:890 Height:654
Duration:00:09:55 Size:5.4 MB

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Pre-requisite

Installation of ORCA on Windows

  Assignment

Script

Slides

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

  Additional reading material