Tonto Features

Tonto Capabilities

• Hartree-Fock molecular calculations of all types except general restricted Hartree-Fock, using gaussian basis sets.
• Kohn-Sham calculations.
• Constrained Hartree-Fock using X-ray diffraction data.
• Density plots of various kinds: charge, spin, orbital, current, solenoidal current, irrotational current, electric potential, and ELF density plots, Fermi mobility function plots for all types of gaussian basis sets, density matrices.
• Density plots, as above, for non-interacting molecules in any crystal spacegroup.
• Vibrationally averaged density plots, as above, for diatomics.
• Mulliken and Roby population analyses.
• Decomposition of the SCF energy into orbital and orbital pair contributions.
• VRML output of molecules and surfaces.
• Can read CIF files, and Gaussian 98 checkpoint files.

The Tonto System

• Tonto is written in Foo, an object oriented language based on Fortran 95.
• Tonto is a system of modules (such as MOLECULE, TEXTFILE and INT), and it is easy to write programs that call these modules.
• Parallelisation is simple, using simple calls to the PARALLEL module. The messy parallelisation code is hidden within that module.

Example Properties from Tonto

See property plots for some example properties calculated with Tonto.