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ChemTools

ChemTools is a free and open source Python library for interpreting the results of quantum chemistry calculations.

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What ChemTools can do for you

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’.

Participating organisations

Queen's University
Digital Research Alliance of Canada
Canarie
McMaster University
Ghent University

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Contributors

PA
Paul Ayers
Principal Investigator
McMaster University 

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HORTON

HO

HORTON is a Helpful Open-source Research Tool for N-fermion systems, written primarily in the Python programming language. The ultimate goal of HORTON is to provide a platform for testing new ideas on the quantum many-body problem at a reasonable computational cost.

Updated 9 months ago
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