TONTO: A System For Computational Chemistry

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The CrystalExplorer Manual
The Hirshfeld Surface
Disordered Structures
Properties of the Hirshfeld Surface
Other Surfaces in CrystalExplorer
Crystal Voids and Void Surfaces
Fingerprint Plots
Intermolecular Interaction Energies
Energy Frameworks
Exporting Graphics
Computational Chemistry with TONTO
Further Reading


CrystalExplorer makes extensive use of the Tonto computational chemistry package as an engine for some wavefunction calculations and for surface generation.

Users familiar with Tonto can customise the wavefunction and surface calculations by checking the 'Edit Tonto input' box in the surface generation and wavefunction calculation dialog boxes.

Further Information

However Tonto is a powerful program in itself that can be used to explore your own questions without the need to write a quantum chemistry package from scratch.

Tonto is a package for doing quantum chemistry developed by Dylan Jayatilaka at the University of Western Australia.


For further information visit the Tonto wiki.

Tonto can be used in place of other popular quantum chemistry packages e.g. Gaussian but has the added benefit that it is completely free (no charge and you can inspect the source code to see how it works). Tonto is also able to do unique calculations called ‘wavefunction fitting’ in which the Hartree Fock/DFT are performed but are constrained by some experimental data, typically from X-ray diffraction studies.

Tonto is open source and freely available from sourceforge.net.