VibrationalFrequencies.md

6. Vibrational Frequencies

!WB97X-D3 RIJCOSX DEF2-TZVP DEF2/J TIGHTSCF TIGHTOPT FREQ

6.1 Numerical Gradient and Hessian

!DLPNO-CCSD(T) CC-PVTZ CC-PVTZ/C OPT NUMGRAD NUMHESS

6.2 Restarting NumFreq calculations

!RI-B2PLYP DEF2-SVP DEF2-SVP/C NUMFREQ
%FREQ
  RESTART TRUE
END

• If the basename.hess file is present on the same folder as the input, the computation will be restarted from where stopped.