Journal of Chemical Theory and Computation· 2017Q1
A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (<i>Z</i> = 1–86)
- 1,975citations
- Q1SCImago
- 2017year
Short summary
A new semiempirical tight-binding method (GFN-xTB) accurately calculates structures, vibrational frequencies, and noncovalent interactions for large molecules (>1000 atoms), covering elements Z=1-86.
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Atomic and Molecular Physics, and OpticsPhysics and Astronomy