Theoretical Background

The pages in this part attempt to provide a comprehensive theoretical background to the topics of basis-set superposition error and fragment-based methods.

Warning

This is a work in progress. The list of fragment-based methods is incomplete. Furthermore algorithm names are preliminary and may change as the literature is summarized (our intent is to name algorithms after their first occurrence).

Contents:

• Fragment Based Methods
  • The Problem
  • A solution?
  • The many-body expansion (MBE)
• The Many-Body Expansion
• Basis Set Superposition Error
  • History
  • Distance-Based CP
• Established Fragment Based Methods
  • Overview of Established Fragment Based Methods
  • Timeline of Fragmentation Methods
  • Divide and Conquer Local Correlation (DCLC)
  • Energy-Corrected MFCC
  • Electorstatically-Embedded Many-Body Expansion (EE-MB)
  • Electrostatic Field Adapted MFCC (EFA-MFCC)
  • Fragment Energy Assembler (FEA)
  • Fragment Molecular Orbital Method
  • Generalized Energy Based Fragmentation (GEBF)
  • Kernel Energy Method (KEM)
  • Molecular Tailoring Approach (MTA)
  • Molecular Fractionation with Conjugate Caps (MFCC)
  • Systematic Molecular Fragmentation
• Algorithms for Fragment-Based Methods
  • Fragmentation Algorithms
  • Capping Methods
  • Embedding Algorithms
  • Screening Methods
• Difference between fragments and n-mers?
  • The Hypothesis
  • Practical Distincitions
• Terminology Used Throughout GhostFragment
  • Graph Theory Terminology