/fmt-convert-and-info-extract

This repository contains scripts of converting different outputs generating by different softwares!

Primary LanguagePython

fmt-convert-and-info-extract

This repository contains scripts of converting different outputs generating by different softwares!


Now supported software:

  • Gaussian 09

Now supported info (keywords are listed in the double quotation):

  • coordinate of the optimized, "xyz"
  • mulliken charge of the optimized structures, "charge"
  • dipole moment, "dipole"
  • information of the HOMO/LUMO, "orbit"
  • information of the entropy, "S" | "entropy"

Example:

An example could be found in Extact_HOMO_LUMO_Dipole.ipynb