Usage: getfreqs [-c 100.0] [-s Min] [-t 298.15] [-u kcal] [-v] [-h] [--version] OutputFiles Options: -c --cutoff Cutoff value: any frequency below that will be replaced by the cutoff value for calculation of entropy (in cm.-1) -s --struct Either Min (for minimum) or TS (for transition state structure) -t --temp Temperature to be used in thermodynamics (in K) -u --unit Unit of energy to be used (default kcal/mol) kJ kJ/mol eV eV cm-1 cm-1 au Hartree -a --allcol All columns printing (QUILD, ADF, ScanFreq) -v --verbose Verbose printing -h --help Help function (this message) --version Show version of the script Note: this script does not take into account the spin entropy For more info, see eq. 3 of Inorg. Chem. 2002, 41, 6928-6935 (M. Reiher) Example: Target: Auto Temperature: 298.15 Cut-off vibrations: 100.00 Reporting max. of 5 frequencies (set by $GETFREQSMAX env. variable) Unit of energy: kcal/mol Reading 1 outputfiles Setting target Min for frq_bp86d3_vanadocene_0_2.1255916.out Setting target Min for frq_bp86d3_vanadocene_0_2.1255916.out QUILD(1) ADF(2) ADF(2) ------------------------------------------- 100.000 43.641 51.340 100.000 76.421 78.883 100.000 76.421 78.883 259.650 261.533 265.244 318.680 322.242 329.165 ------------------------------------------- (ZPVE) 101.504 101.673 102.008 (Utrn) 0.889 0.889 0.889 (Urot) 0.889 0.889 0.889 (Uvib) 4.142 4.111 4.051 (0->T) 6.512 6.481 6.422 (dH) 108.016 108.154 108.430 (Strn) 41.487 41.487 41.487 (Srot) 25.066 25.066 25.066 (Svib) 23.398 23.230 22.914 (dS) 89.951 89.783 89.467 (-TdStrn) -12.369 -12.369 -12.369 (-TdSrot) -7.473 -7.473 -7.473 (-TdSvib) -6.976 -6.926 -6.832 (-TdS) -26.819 -26.769 -26.674 (dGibbs) 81.197 81.385 81.756 =========================================== Corresponding output files 1 : frq_bp86d3_vanadocene_0_2.1255916.out 2 : frq_bp86d3_vanadocene_0_2.1255916.out NB. This frequency output contains the Quild spin-decontaminated frequencies.