GaussSum Version 1.0

Table of Contents

1. Installation
Installing in Windows
Installing in Linux
Upgrading to the latest version
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
8. How can I create an electron density difference map?
9. How do I calculate relative NMR shifts for a molecule?
How to use
10. What is a Portable Pixel Map file (.ppm)?