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.
User-specified diagonalisation routine for the generalised Eigen value systems. The method is specified after the ’=’. Legal options are DSYGVD, DSYGV, DSYGVR, SOM.
Requested energy tolerance for iterative solvers of the total energy (used for CPBO, see CARPAR section)
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
Third order DFTB; The running directory should contain a file names 3ord_param for 3rd order derivatives parameters, each line being like H -0.1857, recomended to be used with GCOR (reference Gauss et al. JCTC, 011, 7, 931
Correction for gamma function for short range; value for Zeta provided after GCOR= (reference Gauss et al. JCTC, 011, 7, 931
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.
Perform charge constrained DFTB calculation, the number after "=" specifies the subsystem on which the charge is localised
Specify the charge to be localized on a subsystel (if different from the total charge
Specify that a second part of the subsystem, constrained is for the difference between charges
Specify that a second part of the subsystem will have the opposite charge of the first one with two constaraints search
Perform charge constrained DFTB calculation.
Perform DFTB+CI calculation (to be used with CONST and SIZECI keywords). By default of diagonal terms are computed with the overlaps between SLATER determinents (not using the HOMO approximation).
Compute CI matrices assuming that only the HOMO orbitals are involved instead of computing matrices elements with slater determinants.
Specifies the size of the CI matrix for DFTB-CI calculation.
Use level-shift for the SCC convergency
Use CM3 charges instead of Mulliken charges for intermolecular interactions. CM3 parameter defined by BONDPARAM keyword
Use CM3 charges instead of Mulliken charge for all the system. CM3 parameter defined by BONDPARAM keyword
Weight the Mulliken distribution, the weights are fixed by parameters defined byu BONDPARAM keyword
Weight the Mulliken distribution, the weight is epsii/(epsii+epsjj)
Perform a TDDFTB calculation (Linear response)