WP12 – Theoretical Methods for Condensed Matter

This is the guide to the Grimme part of the practical course for WP12.

Table of contents

• Recommendations
  • Working with this Script
  • Trouble Shooting
  • Further reading
• Setup and QC Software
  • Creating your working environment
    • Program Packages
    • General Setup
    • COSMOtherm
    • GFN-xTB
  • Specific usage instructions
    • GFN-xTB
    • Calculating the k-Grid
• Exercises
  • Introduction
  • Noncovalent Interactions and Organic Solids
    • Partitioning noncovalent interactions
    • Supermolecular approaches
    • Molecules in solution
    • Organic solids