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