DFTB+

class DFTBplus

This interface supports energy and gradient evaluations with the DFTB+ semi-empirical electronic structure package (v20 or later).

A DFTB+ Theory object can be specified as follows:

my_frag = Fragment(...)

my_theory = DFTBplus(frag=my_frag,
                     ...)

which would then be called as theory=my_theory in subsequent tasks (see Tasks).

Note that as it is a semi-empirical code, the DFTB+ interface will ignore some keyword options that are common to other QM interfaces, such as basis, ecp, functional, etc.

General options

scc

(default: True) Use the Self-Consistent-Charge (SCC-DFTB) method.

skf_path

(default: '') Path to directory holding Slater-Koster files

SCF options

maxcyc

(default: 100) Maximum SCC iterations allowed if using SCC-DFTB