示例:阿司匹林的正常模式(频率)

Download FREQ_aspirin_SCC.run

#!/bin/sh

$AMSBIN/ams << eor

Task SinglePoint

Properties
   NormalModes True
End

System
    Atoms [Bohr]
      C     0.10101850     0.08267677     0.12682447
      C     2.73114989     0.06204296     0.11077263
      C     4.06439820     2.33164310    -0.06363346
      C     2.75114112     4.60824084    -0.20693134
      C     0.10560321     4.61925499    -0.15860918
      C    -1.28409307     2.34805008    -0.03252711
      O    -1.20792113     7.03183985    -0.40850190
      C    -4.13965656     2.14765157     0.02233364
      O    -5.54836431     4.25852921    -0.97228229
      C    -1.20247915     8.69980548     1.91027321
      C    -0.35706426     7.45382767     4.35689712
      H    -0.93489190    -1.72586813     0.25196453
      H     3.75849578    -1.74924086     0.22698872
      H     6.15018038     2.32888238    -0.09570448
      H     3.79180159     6.41027432    -0.34559245
      O    -5.25833423     0.30011724     0.82528893
      H    -4.29660486     5.51580277    -1.46089257
      O    -1.91824073    10.83838092     1.66234642
      H    -0.92159688     8.64229425     5.99197100
      H     1.73372033     7.23956114     4.42010264
      H    -1.20899026     5.55080173     4.61014609
    End
End

Engine DFTB
   Model SCC-DFTB
   ResourcesDir Dresden
   Repulsion
       forcePolynomial true
   End
   DispersionCorrection Auto
EndEngine

eor