/AfakeG

Convert Amesp output file to Gaussian-like format.

Primary LanguagePythonBSD 2-Clause "Simplified" LicenseBSD-2-Clause

AfakeG

大师大法好！

Introduction

AfakeG is a tool for Amesp output file visualization. It can convert the output file of geometry optimization task to Gaussian-like format.

Features

  • Optimization
  • Frequencies
  • Transition state
  • IRC (WIP)

Usage

To use the script AfakeG.py, make sure GaussView has been installed.

Here is an example in folder example/, type this command:

$ python3 /path/to/AfakeG.py H2O-opt-freq.aop
>>> Found geometry optimization step 1
>>> Found geometry optimization step 2
>>> Found geometry optimization step 3
>>> Found geometry optimization step 4
>>> Found frequency
大师大法好！

Then a new file H2O-opt-freq_fake.out will be generated, which can be loaded by GaussView.

Acknowledgements

This work is inspired by: