sqm/in format
Class: Generate input files for semi-emperical calculation in sqm software. output file name index of frame to write level of theory. Options includes AM1, RM1, MNDO, PM3-PDDG, MNDO-PDDG, PM3-CARB1, MNDO/d, AM1/d, PM6, DFTB2, DFTB3 total charge in electron units maximum number of minimization cycles to allow. 0 represents a single-point calculation multiplicity. Only 1 is allowed. Generate input files for semi-emperical calculation in sqm software. output file name index of frame to write level of theory. Options includes AM1, RM1, MNDO, PM3-PDDG, MNDO-PDDG, PM3-CARB1, MNDO/d, AM1/d, PM6, DFTB2, DFTB3 total charge in electron units maximum number of minimization cycles to allow. 0 represents a single-point calculation multiplicity. Only 1 is allowed.SQMINFormat
Conversions
Convert from System to this format
Convert from LabeledSystem to this format