GaussSum Version 3.0
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GaussSum Version 3.0

Table of Contents

Introduction

Acknowledgments

1. Installation

Installing an all-in-one bundle on Windows
Installing the GaussSum scripts on Windows
Installing on Linux

2. How do I find all lines with a certain phrase?

3. How do I follow the progress of an SCF convergence?

4. How do I follow the progress of a geometry optimisation?

5. How do I get the IR or Raman spectrum of a molecule?

6. How do I extract molecular orbital information?

How to extract basic information (DOS)
How to find the % contribution of a group to each molecular orbital (PDOS)
How to find the nature of the overlap between different groups of atoms (COOP)

7. How do I get the UV-Vis or circular dichroism spectrum of a molecule?

The UV-visible spectrum
The circular dichroism spectrum
The electron density difference map (EDDM) [Gaussian only]

8. How can I automate spectra generation for multiple files? [Advanced]

Generate UV-Vis spectra for multiple files

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		Introduction