File high_level_command.h¶
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Defines the Class HighLevelCommand class for high-accuracy energy calculations.
Definition (commands/high_level_command.h)¶
Detailed Description¶
Le Nhan Pham
2026
This command handles the processing of log files generated from high-level composite methods (e.g., CBS-QB3, G4, W1BD). It extracts the constituent energies, applies thermal corrections, and outputs the final tabulated data in either Hatree or kJ/mol.
Includes¶
commands/command_system.h(File command_system.h)commands/icommand.h(File icommand.h)