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
  • 6. Other Topics

Technical stuff

  • 1. Developer Documentation
  • 2. Reference Documentation
  • 3. API Documentation
    • 3.1. horton – The main HORTON Package
    • 3.2. horton.espfit – Electrostatic potential fitting
      • 3.2.1. horton.espfit.cext – C++ extensions
      • 3.2.2. horton.espfit.cost – ESP cost functions for estimating and testing charges
      • 3.2.3. horton/espfit/electrostatics.h – Computation of ESP cost functions
      • 3.2.4. horton/espfit/mask.h – Computation of weights for ESP cost functions
    • 3.3. horton.gbasis – Gaussian basis sets
    • 3.4. horton.grid – Numerical integration grids
    • 3.5. horton.io – Input and output routines
    • 3.6. horton.matrix – One-, two-, three- and four-dimensional matrix implementations
    • 3.7. horton.meanfield – Mean-field electronic structure code
    • 3.8. horton.modelhamiltonians – Model Hamiltonians
    • 3.9. horton.part – Density-based partitioning (fuzzy atoms-in-molecules) package
    • 3.10. horton.scripts – Code (solely) used by HORTON’s command line scripts
HORTON
  • Docs »
  • 3. API Documentation »
  • 3.2. horton.espfit – Electrostatic potential fitting
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3.2. horton.espfit – Electrostatic potential fitting¶

  • 3.2.1. horton.espfit.cext – C++ extensions
  • 3.2.2. horton.espfit.cost – ESP cost functions for estimating and testing charges
  • 3.2.3. horton/espfit/electrostatics.h – Computation of ESP cost functions
  • 3.2.4. horton/espfit/mask.h – Computation of weights for ESP cost functions
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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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