ChemTools is a free and open source Python library for interpreting the results of quantum chemistry calculations. The goal of ChemTools is to provide a toolbox by which the quantitative output of electronic structure theory calculations can be expressed in chemical language. ChemTools provides easy-to-use core functionality to compute fundamental descriptors of conceptual quantum chemistry, together with a flexible set of utilities allowing scientists to easily test their own discoveries.
Motivated by our interests and our assessment of which portions of the conceptual quantum chemistry community are most underserved, the current version of ChemTools emphasizes on conceptual tools associated with, or at least inspired by, density-functional theory (DFT) and density-matrix theory. Future developments will include orbital-based tools, information-theoretic methods, and various types of population and bonding analysis, and quantum chemical topology (including the quantum theory of atoms in molecules, QTAIM). We also aim to make it easier for theorists to test, implement, and disseminate new ideas, and to help non-specialists use the most powerful and most recent tools from conceptual quantum chemistry.
- Quick Start
- Examples Gallery
- Conceptual Density Functional Theory
- Density Functional Theory (DFT) Based
- Orbital-Based Local Descriptors
- Non-Covalent Interactions (NCI)