Perform a DFTB calculation
The self-consistent charge variant of DFTB. The default is non-SCC.
use previous atomic charges to restart the SCC process at a new geometry. This keyword automatically set SCC calculation (even without SCC keyword)
The SCC convergence criterion in electron charges. The default is 1.0E-8.
Maximum number of SCC cycles. The default is 100
Mixing value for simple and Broyden mixing. The default is 0.2. This value is independent from the DFT mixing value
Simple mixing instead of Broyden convergence acceleration is performed for SCC. This is per default switched off
L-DEPAngular momentum resolved SCC. Here, the self-consistent charge procedure is applied to Mulliken shell charges rather than to Mul- liken atomic charges.By default, this option is deactivated.
As FERMI, but with used-specified Fermi temperature (in K) following the keyword.
The electron occupation follows a Fermi distribution
London dispersion with a damping function. By default this option is switched off. DISP=1 Zhechkov et al., JCTC 2005 DISP=2 : Rapacioli et al., JCP, 2009
Equivalent to DISP=1. By default this option is switched off.