Usage: getEHTSG [-c CutOff] [-sp] [-t TEMP] [-u UNIT] [-h] [--version] [OutputFiles] -c CutOff Cutoff value: any frequency below that will be replaced by the cutoff value for calculation of entropy (in cm.-1) -sp Force to extract the energy from a single-point energy calculation (corresponding sp_*out). -t TEMP Temperature (in K) at which the thermodynamic analysis needs to be performed. -u --unit Unit of energy to be used (default kcal/mol) kJ kJ/mol eV eV cm-1 cm-1 au Hartree OutputFiles Files for which a summary of Energy and Thermodynamic Properties needs to be made. Need to be opt*ut ts*ut fwd*ut or rev*ut --version Version of getEHTSG -h Help function (this message) Example: Eelec dH -TdS dG H G System ------------------------------------------------------------------------------------------------------------------------ -3045.1247 108.1540 -26.7690 81.3850 -2936.9707 -2963.7397 [1] [1] opt_bp86d3_vanadocene_0_2.1251661.out frq_bp86d3_vanadocene_0_2.1255916.out