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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
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

Abstract

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.