Advanced Tutorials

Within this chapter, we present step-by-step tutorials for different practical applications of ORBKIT.

Table of Contents:

• Tutorial for Atomic Population and Charge Analysis
  • Computation of the Atomic Populations and Charges
  • Creation of an Output File
• Tutorial for the Integration with Cubature
  • Initialization of the Program
  • Setting up a Function for Cubature
  • Run Cubature
• Tutorial for Processing Multiple Input Files
  • How to Read a List of Files
  • How to Order the Molecular Orbital Coefficients
  • How to Save and Read the Information Obtained to and from an HDF5-File
  • How to Depict Several Molecular Orbitals
  • How to Perform a Standard ORBKIT Computation for One Molecular Structures
  • How to Process Data of Two or More dimensions
• Tutorial for Input Processing with cclib
  • General Aspects
  • Usage via the Terminal
  • ORBKIT’s High-Level Interface
  • ORBKIT’s Low-Level Interface

Note

This section is under construction. If you have any questions, do not hesitate to contact us.