Supported Applications

Description

xtb (extended tight binding) implements the semiempirical quantum mechanical methods GFNn-xTB, their descendants, and corresponding composite schemes.

Primary Citation*

M. Bursch, H. Neugebauer, and S. Grimme. 2019. Structure Optimisation of Large Transition-Metal Complexes with Extended Tight-Binding Methods. Angewandte Chemie (International ed. in English). 58(32): 11078-11087.

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