Tonto's features

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Contents

Quantum chemical methods

  • Hartree-Fock (HF)
  • Density functional theory (DFT)
  • Two-component relativity
  • Geminal SCF & Geminal mean-field CI

At the moment, geometry optimisation/gradient technology is not available.

Quantum mechanical properties

  • Dipole, quadrupole, octupole, hexadecapole moments
  • Hirshfeld-atom atomic charges, quadrupole, octupole moments
  • Electric fields at nuclei
  • Electric field gradient (EFG) at the nucleus
  • Hartree-Fock polarisabilities
  • Roby-Gould bond indices

Quantum crystallography methods

  • Crystal-embedded (self-consistent) point charge & point dipole Hartree-Fock and DFT methods
  • Refine crystal structures from X-ray diffraction data with non-spherical atomic form factors obtained from quantum chemical methodology (including crystal-embedded point-charge methods)
  • Obtain experimental Hartree-Fock and DFT wavefunctions constrained to reproduce experimental X-ray diffraction data
  • Crystal refractive indices, Electric-field susceptibilities, and non-linear susceptibilities (not yet released)
  • Hirshfeld surfaces and decorated Hirshfeld surfaces, and the corresponding fingerprints

Property density plots

  • Electron densities
  • Deformation densities
  • Electrostatic
  • Electron localisation function (ELF)
  • Electron localisation indicator (ELI)
  • ELI-D
  • G-kentic energy density
  • K-kinetic energy density
  • Current densities
  • Magnetic field densities

Developer features

  • Multiplatform development platform
  • Automated test suite
  • Object-oriented fortran language Foo used to develop code
  • Large library of existing code
  • Long and descriptive names used - great for hacking
  • Every method/routine documented, and most methods are short and clear
  • Nice vim editing environment, with highlighting and jump-to-routine tags

Interfaces to other programs

  • Read Gaussian checkpoint files
  • Write .wfn files for topological analysis with AIM2000 or MORPHY