Parametrization and Benchmark of DFTB3 for Organic Molecules.

By Michael Gaus, Albrecht Goez, Marcus Elstner. Journal of Chemical Theory and Computation, 2013

861 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Physical and Theoretical Chemistry

View Paper: https://www.semanticscholar.org/paper/5d89fe7e0132e34a80308bb62ba5f4ab080f7e05

Citations in the corpus

• Density functional tight binding: application to organic and biological molecules (2014, neutral): “Because DFTB3 does not imply any major increase in computational cost, we recently devised a new DFTB3 model by deriving a parameter set called ‘3OB’, which we recommend to use in standard applications of DFTB to biological molecules.8 Three approximations follow the expansion of the total energy in”