SoftwareApplication
name: ChemTools
description: ChemTools is a free and open source Python library for interpreting the results of quantum chemistry calculations.
description: Conceptual tools (mostly density-based tools will be considered here, so this is often called “conceptual DFT”) can be divided into three main categories: **Global tools:** There is one number for the entire molecule. Examples: Energy, ionization potential, electron affinity, chemical potential, chemical hardness, chemical softness, hyper-hardness, hyper-softness, electrophilicity, nucleophilicity. It provides a quantitative expression for the intrinsic reactivity of reagents in terms of the properties of the isolated molecules. **Local tools:** Every point in space, r, has a value. Examples: electron density, electrostatic potential, Fukui function. **Nonlocal tools:** There is a value for pairs (or triples, quadruples, etc.) of points. For example, the linear response function measure the change in electron density at r due to a change in external potential at r’.
code repository: https://github.com/theochem/chemtools
author: https://orcid.org/0000-0003-2605-3883
keywords: conceptual dft
keywords: atoms in molecules
keywords: density matrices kinetic energy density
keywords: molecular orbital theory
keywords: population analysis
programming language: Python
license:
  creative work: creativeWork
    name: GPL-3.0-only

https://orcid.org/0000-0003-2605-3883
type: Person
given name: Paul
family name: Ayers
name: Paul Ayers
role name: Principal Investigator
affiliation: Organization
  name: McMaster University