GhostFragment

GhostFragment is a software package focused on electronic structure calculations pertaining to fragment-based methods and basis-set superposition error.

Contents:

• Theoretical Background
  • Fragment Based Methods
  • The Many-Body Expansion
  • Basis Set Superposition Error
  • Established Fragment Based Methods
  • Algorithms for Fragment-Based Methods
  • Difference between fragments and n-mers?
  • Terminology Used Throughout GhostFragment
• Developer Documentation
  • Designing GhostFragment
  • GhostFragment Development Topics
• References
• Modules API
  • All nmers
  • Atomic Capping
  • Single Atom Capper
  • Bond-Based Fragmenter
  • Broken Bonds
  • Cluster Partition
  • Covalent Radius
  • DCLC Capping
  • DCLC Capper
  • Fragment Based Method
  • Fragment Driver
  • FragmentedChemicalSystem Driver
  • GMBE Weights
  • Heavy Atom Partition
  • Intersections
  • Nuclear Graph
  • Weighted Distance
  • Weighted Distance Capper
• C++ API