FMO-xTB implements FMO2 and FMO3 expansions with GFN1-xTB including analytic gradients, achieving near-linear scaling and high accuracy on benchmarks like water clusters, organic aggregates, polyalanine, and B-DNA.
Density functional tight binding: values of semi-empirical methods in an ab initio era , volume =
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FMO-xTB: Fragment molecular orbital method with GFN1-xTB for large-scale quantum-mechanical simulations
FMO-xTB implements FMO2 and FMO3 expansions with GFN1-xTB including analytic gradients, achieving near-linear scaling and high accuracy on benchmarks like water clusters, organic aggregates, polyalanine, and B-DNA.