HITOLER
HITOLER = [real]
Default: HITOLER = [math]\displaystyle{ 5\times10^{-5} }[/math]
Description: HITOLER specifies the convergence parameter for the iterative Hirschfeld partitioning in the Tkatchenko-Scheffler method.
Related tags and articles
IVDW, DFT-D2, DFT-D3, Tkatchenko-Scheffler method, Tkatchenko-Scheffler method with iterative Hirshfeld partitioning, Many-body dispersion energy, dDsC dispersion correction