swMATH ID: 39216
Software Authors: Dylan Jayatilaka; et al.
Description: Tonto is best known for it’s ability to: Refine X-ray crystal structures for molecular crystals using ab initio wavefunctions — using “tailor-made” structure factors. This allows the refinement of ** Hydrogen atom positions and atomic displacement parameters (ADPs) ** Anharmonic vibration parameters for heavy atoms. Obtain “experimental wavefunctions” by constraining a single determinant Hartree-Fock (HF) or density functional theory (DFT) wavefunctions to reproduce X-ray diffraction data. Obtain a large array of wavefunction analyses including one- and two-electron properties, and bond-index analyses.
Homepage: http://dylan-jayatilaka.net/tonto/about/
Related Software: CONVIV
Referenced in: 1 Publication

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