Gaussian-2-Blender

Gaussian-2-Blender is a tool that allows users to convert a Gaussian input file into a 3D object for modeling, 3D printing, animations and other 3D applications.

PREREQUISITES:

• Install Blender in your machine. Link: https://www.blender.org/download/
• Install the latest version of Python. Link: https://www.python.org/downloads/
• No programming-knowledge required to use this tool.

SETUP:

• If you install Blender on a path which is not the Windows default, take note of the path as it will be needed.
• Download the whole 'Gaussian-2-Blender' package and unzip to its desired location.
• The executable Gaussian-2-Blender.exe will be ready to use. Do not move, rename nor delete any files or folders that come with the package.
• Click on this YouTube link for a tutorial on how to use the tool.

EXAMPLE FILES:

• The example .com files are inside the input_examples folder, separated by categories.
• For example: the file Ice.com is located in input_examples\inorganic\ folder
• The output folder begins empty. Is the default location for the 3D rendering of the tool.

INSTRUCTIONS:

• Double-click on the Gaussian-Blender-Bridge.exe file.
• Select one or more '.com' files from the same folder.
• The default rendering radii are covalent. For rendering ionic radii select the Check for Ionic Radii option.
• Add each ion and select their charge, coordination and spin multiplicity (when available).
• Click on Convert! to convert the .com input into de desired output type.
• Click on Reset to reset everything to their default values.

RUNNING FROM THE CONSOLE

If desired, you can run the Gaussian-2-Blender.py python script from the console.

• Copy the Gaussian-2-Blender.py file in the gui folder
• Open a terminal in the Blender-Gaussian-Bridge/gui/ folder and type the next command:

python Gaussian-2-Blender.py

TECHNICAL REPORT PUBLICATION

Follow this link from the Journal of Chemical Education to access the technical report for this project.

Copyright 2021 Emmanuel Echeverri

Licensed under the Apache License, Version 2.0 (the "License"); you may not use this file except in compliance with the License. You may obtain a copy of the License at

http://www.apache.org/licenses/LICENSE-2.0

Unless required by applicable law or agreed to in writing, software distributed under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. See the License for the specific language governing permissions and limitations under the License.