2.1.0b3
  • 1. HORTON Overview
  • 2. Citing HORTON
  • 3. License Information
  • 4. Contact Information

User documentation

  • 1. Download and Installation
  • 2. Getting Started
  • 3. Hamiltonians
  • 4. Electronic Structure Methods
  • 5. Post-processing
    • 5.1. Atoms-in-Molecules (AIM) analysis
    • 5.2. Electrostatic potential fitting
  • 6. Other Topics

Technical stuff

  • 1. Developer Documentation
  • 2. Reference Documentation
  • 3. API Documentation
HORTON
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  • 5. Post-processing
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5. Post-processing¶

  • 5.1. Atoms-in-Molecules (AIM) analysis
    • 5.1.1. Introduction
    • 5.1.2. horton-atomdb.py – Build a pro-atom database
      • 5.1.2.1. Template files
      • 5.1.2.2. Basic template file for Gaussian 03/09
      • 5.1.2.3. Advanced template file for Gaussian 03/09
      • 5.1.2.4. Simple template file for ORCA
      • 5.1.2.5. Template file for CP2K
      • 5.1.2.6. Simple template file for PSI4
    • 5.1.3. horton-wpart.py – AIM analysis based on a wavefunction file
    • 5.1.4. Python interface to the partitioning code
    • 5.1.5. Frequently asked questions
  • 5.2. Electrostatic potential fitting
    • 5.2.1. Introduction
    • 5.2.2. horton-esp-cost.py – Set up an ESP cost function
    • 5.2.3. horton-esp-fit.py – Fit atomic charges to the ESP
    • 5.2.4. horton-esp-test.py – Test the ESP quality of a given set of charges
    • 5.2.5. Making nice cube files with Gaussian
    • 5.2.6. Making cube files with CP2K
    • 5.2.7. Python interface to the ESP fitting code
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Documentation for HORTON 2.1.0b3 built from release 2.1.0b3 (Jun 30, 2017).

© Copyright 2011-2015, The HORTON Development Team. Last updated on Jun 30, 2017.

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