Journal of Chemical Theory and Computation· 2019Q1
GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions
- 4,319citations
- Q1SCImago
- 2019year
Short summary
A new quantum chemical method, GFN2-xTB, is introduced for fast calculations of molecular systems up to ~1000 atoms, incorporating novel anisotropic density fluctuation effects and a self-consistent dispersion model.
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Atomic and Molecular Physics, and OpticsPhysics and Astronomy