Welcome to MIM’s documentation!

This is the documentation for the molecular fragmentation method called Molecules-in-Molecules (MIM). MIM is a linear scaling multi-theory method that can have an arbitrary number of levels, MIMn. Where the general idea is that each lower level of theory is attempting to correct the fragmentation error associated with the higher layer. MIM calculations are largely based on the principle of inclusion/exclusion to generate highly overlapping fragments verses disjoint fragments to better predict macromolecules properties.

• Installation Instructions
• Quick Start
  • Set up
  • Run
  • Collect Results
• Example
• User Guide
  • Energy
  • Gradient
  • Geometry Optmizations
  • Hessian
  • Atomic Polar Tensors
  • Infrared Intensities
  • Quantum Chemistry Backends
  • Pyscf
  • Psi4
• API Documentation
  • Submodules
  • Molecule module
  • Primitive module
  • Fragmentation module
  • Fragment module
  • Principle of Inclusion/Exculsion

Indices and tables

• Index

• Module Index

• Search Page

References

• Mayhall, N. J.; Raghavachari, K., Molecules-in-Molecules: An Extrapolated Fragment-Based Approach for Accurate Calculations on Large Molecules and Materials. J Chem Theory Comput 2011, 7 (5), 1336-43

• Mayhall, N. J.; Raghavachari, K., Many-Overlapping-Body (MOB) Expansion: A Generalized Many Body Expansion for Nondisjoint Monomers in Molecular Fragmentation Calculations of Covalent Molecules. J Chem Theory Comput 2012, 8 (8), 2669-75.

• Jovan Jose, K. V.; Raghavachari, K., Molecules-in-molecules fragment-based method for the evaluation of Raman spectra of large molecules. Molecular Physics 2015, 113 (19-20), 3057-3066.