HITOLER

HITOLER = [real]
Default: HITOLER = $5\times10^{-5}$ 

Description: HITOLER specifies the convergence parameter for iterative Hirschfeld partitioning (DFT-TS/HI).

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Related tags and articles

LVDW, DFT-D2, DFT-D3, Tkatchenko-Scheffler method, Tkatchenko-Scheffler method with iterative Hirshfeld partitioning, Many-body dispersion energy, dDsC dispersion correction

Examples that use this tag

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