#! /bin/sh
# A frequency calculation is performed using the mobile block Hessian (MBH)
# method. The coordinates in the ATOMS section can be the partially optimized
# coordinates (or the fully optimized coordinates would work too).
AMS_JOBNAME=Ethanol_MBH $AMSBIN/ams <<eor
System
atoms
C -0.029587 -0.006554 0.008124
H -0.087498 -0.025163 1.109913
H 1.027473 -0.056237 -0.302751
H -0.565305 -0.891154 -0.376242
C -0.694908 1.238909 -0.501807
H -0.670258 1.265092 -1.608847
O -2.069894 1.175059 -0.017251
H -0.182335 2.138977 -0.109315
H -2.586972 1.972802 -0.317216
end
end
Task SinglePoint
Properties
NormalModes True
End
NormalModes
Displacements Block
BlockDisplacements
BlockAtoms 1 2 3 4
End
End
Engine ADF
title ethanol: second derivatives with MBH approach. CH3 is treated as a rigid block
numericalquality good
scf
converge 1.0e-8
end
symmetry nosym
EndEngine
eor
# For comparison in this example also a calculation is performed without any
# restrictions.
AMS_JOBNAME=Ethanol_full $AMSBIN/ams <<eor
System
atoms
C -0.029587 -0.006554 0.008124
H -0.087498 -0.025163 1.109913
H 1.027473 -0.056237 -0.302751
H -0.565305 -0.891154 -0.376242
C -0.694908 1.238909 -0.501807
H -0.670258 1.265092 -1.608847
O -2.069894 1.175059 -0.017251
H -0.182335 2.138977 -0.109315
H -2.586972 1.972802 -0.317216
end
end
Task SinglePoint
Properties
NormalModes True
End
Engine ADF
title ethanol: complete vibrational spectrum, compare with MBH above
numericalquality good
EndEngine
eor