Generate Molecular Orbitals of Water - English

Spoken Tutorials published before 1 Feb. 2025 are accessible without login. To access subsequent ones, one has to log in.
If you don't have a login, please contact our Training Manager .

This is a sample video. To access the full content,
please Login

90 visits

  1. Report Missing Component
  2. Post your Question on the Forum
Outline:
    Generate the ORCA input file using the xyz file.
    Edit the Syntax for printing molecular orbitals in the input file.
    Save the input file in .inp file format in the required directory.
    Run the ORCA input file to get the ORCA output  .out file.
    Analyze the energies of the orbitals in the output file to select HOMO and LUMO.
    Visualize molecular orbitals (HOMO and LUMO)  of the water molecule in Chimera.
Width:800 Height:600
Duration:00:06:12 Size:4.4 MB

Show video info

Pre-requisite

Create XYZ File using Open Babel

  Assignment

Restricted

Code files

Restricted

Script

Restricted

Slides

  • Generate-MO-water-Slides-corrected/
  • Generate-MO-water-Slides-corrected/Generate -Molecular-Orbitals-of-water.tex
  • Generate-MO-water-Slides-corrected/logo.png
  • Generate-MO-water-Slides-corrected/orca-image.png
  • Generate-MO-water-Slides-corrected/fossee-logo.png
  • Generate-MO-water-Slides-corrected/st-logo-new.png
  • Generate-MO-water-Slides-corrected/Generate -Molecular-Orbitals-of-water.pdf
Restricted

  Additional reading material

Restricted