Grid-Based Calculation

In this chapter, the features and options for calculating grid-based quantities are provided. Detailed tutorials for the three variants of executing ORBKIT, i.e., as a standalone program via the Terminal (Usage via the Terminal), with a Python script setting options and calling the main function of ORBKIT (ORBKIT’s High-Level Interface), or with a user-written Python program using the built-in functions of ORBKIT (ORBKIT’s Low-Level Interface), are provided here.

Table of Contents:

• Usage via the Terminal
  • Input/Output
  • Grid Related Options
  • Molecular Orbital Selection
  • Derivative Calculation
  • Spin-Density
  • Additional Options
• ORBKIT’s High-Level Interface
  • General Aspects
  • Input/Output
  • Grid Related Options
  • Molecular Orbital Selection
  • Derivative Calculation
  • Spin-Density
  • Return Values
• ORBKIT’s Low-Level Interface
  • Reading QC Input
  • Initializing the Grid
  • Operations on the Grid
  • Computational Functions
  • Output Functions