Enum CalculationType¶

Defined in File create_input.h

Enum Documentation¶

enum class CalculationType¶

Supported calculation types for Gaussian input generation.

Values:

enumerator SP¶: Single point energy calculation.

enumerator OPT_FREQ¶: Geometry optimization + frequency analysis.

enumerator TS_FREQ¶: Transition state search + frequency analysis.

enumerator OSS_TS_FREQ¶: Openshell singlet TS search + frequency analysis.

enumerator OSS_CHECK_SP¶: Openshell singlet check single point.

enumerator HIGH_SP¶: High-level single point with larger basis set.

enumerator IRC_FORWARD¶: IRC calculation in forward direction.

enumerator IRC_REVERSE¶: IRC calculation in reverse direction.

enumerator IRC¶: IRC calculation in both directions.

enumerator MODRE_TS_FREQ¶: Modredundant TS search + frequency analysis.

enumerator MODRE_OPT¶: Modredundant single point energy calculation.

enumerator TS_FREQ_FROM_CHK¶: Transition state search using modre check file + frequency analysis.