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ChemInt.jl: A flexible framework for energetic bonding analysis in position space
  • +2
  • Daniel Menéndez Crespo,
  • Frank R. Wagner,
  • Evelio Francisco,
  • Ángel Martín Pendás,
  • Miroslav Kohout
Daniel Menéndez Crespo
MPI CPFS, Dresden, Germany

Corresponding Author:[email protected]

Author Profile
Frank R. Wagner
MPI CPFS, Dresden, Germany
Evelio Francisco
University of Oviedo, Spain
Ángel Martín Pendás
University of Oviedo, Spain
Miroslav Kohout
MPI CPFS, Dresden, Germany


ChemInt is a software package that implements the Interacting Quantum Atoms (IQA) method to decompose the energy of a system partitioned in atomic spatial domains. It is based on numerical integration of the energy in an atomic centered grid using a bipolar expansion of two center terms. The generic approach taken allows to use the code for different wavefunctions types and extend it in the future.