Home
Keywords
News
Edit
History
Recent changes
New version:
Cuby4
documentation
is here
back to
Interfaces
DFTB interface
New name
Password
Show page
Syntax
{BACK:Interfaces} Interface to Self-Consistent Charge Density Functional Tight-Binding (SCC-DFTB) method in [DFTB+ program|http://www.dftb-plus.info/home/] (Free, requires signing a license agreement). The interface can calculate * Energy * Gradients * Atomic charges (Mulliken) and supports * external point charges * empirical dispersion included in the dftb+ code (on by default, keyword ::dftb_dispersion::) !Keywords *::charge:: *::dftb_slko_path:: *::dftb_safe:: *::dftb_scc_convergence:: *::dftb_e_temp:: *::dftb_blur_charges:: *::dftb_dispersion:: *::use_old_results:: *::start_from_previous:: *::parallel::
Password
Edit summary