sqm/in format
Class: SQMINFormat
Conversions
Convert from System to this format
- dpdata.System.to(fmt: Literal['sqm/in'], fname=None, frame_idx=0)
- dpdata.System.to_sqm_in(fname=None, frame_idx=0)
Generate input files for semi-emperical calculation in sqm software.
- Parameters:
- fnamestr
output file name
- frame_idxint, default=0
index of frame to write
- Other Parameters:
- **kwargsdict
- valid parameters are:
- qm_theorystr, default=dftb3
level of theory. Options includes AM1, RM1, MNDO, PM3-PDDG, MNDO-PDDG, PM3-CARB1, MNDO/d, AM1/d, PM6, DFTB2, DFTB3
- chargeint, default=0
total charge in electron units
- maxcycint, default=0
maximum number of minimization cycles to allow. 0 represents a single-point calculation
- multint, default=1
multiplicity. Only 1 is allowed.
Convert from LabeledSystem to this format
- dpdata.LabeledSystem.to(fmt: Literal['sqm/in'], fname=None, frame_idx=0)
- dpdata.LabeledSystem.to_sqm_in(fname=None, frame_idx=0)
Generate input files for semi-emperical calculation in sqm software.
- Parameters:
- fnamestr
output file name
- frame_idxint, default=0
index of frame to write
- Other Parameters:
- **kwargsdict
- valid parameters are:
- qm_theorystr, default=dftb3
level of theory. Options includes AM1, RM1, MNDO, PM3-PDDG, MNDO-PDDG, PM3-CARB1, MNDO/d, AM1/d, PM6, DFTB2, DFTB3
- chargeint, default=0
total charge in electron units
- maxcycint, default=0
maximum number of minimization cycles to allow. 0 represents a single-point calculation
- multint, default=1
multiplicity. Only 1 is allowed.