Gaussian 09 Examples

These examples show a simple geometry optimization of water, and a frequency calculation using the geometry results.

Geometry optimization

For blacklight

  • water_opt, input data file. Please note the the blank lines at the end of this file are necessary.
  • water_opt.job, job script for blacklight.
  • water_opt.log, the output log from blacklight
  • water_opt.out, standard output and error from the job

For salk

For warhol


  • A checkpoint file, water.chk, is also produced and necessary for the frequency calculation.

    Frequency calculation

    For blacklight

    For salk

    For warhol