#! /bin/sh
# A frequency calculation is performed using the mobile block Hessian (MBH)
# method. The coordinates in the ATOMS section should be the partially optimized
# coordinates (or the fully optimized coordinates would work too). The next
# input for ADF shows how to perform a frequency calculation with MBH. The flag
# b=b1 in the ATOMS section adds the label 'b1' to some of the atoms. Only the
# four atoms labeled 'b1' (CH3 ) will be considered as a block with fixed
# internal geometry.
$ADFBIN/adf <<eor
TITLE ethanol: second derivatives with MBH approach. CH3 is treated as a rigid block
ATOMS
1 C -0.029587 -0.006554 0.008124 b=b1
2 H -0.087498 -0.025163 1.109913 b=b1
3 H 1.027473 -0.056237 -0.302751 b=b1
4 H -0.565305 -0.891154 -0.376242 b=b1
5 C -0.694908 1.238909 -0.501807 b=b2
6 H -0.670258 1.265092 -1.608847 b=b2
7 O -2.069894 1.175059 -0.017251
8 H -0.182335 2.138977 -0.109315 b=b2
9 H -2.586972 1.972802 -0.317216
END
SYMMETRY nosym
BASIS
type DZ
core Large
CreateOutput None
END
XC
LDA SCF VWN
END
SCF
Converge 1.0e-8
END
GEOMETRY
frequencies
End
mbh b1
END
NumericalQuality good
eor
mv TAPE21 Ethanol_MBH.t21
# For comparison in this example also a calculation is performed without any
# restrictions.
$ADFBIN/adf <<eor
TITLE ethanol: complete vibrational spectrum, compare with MBH above
ATOMS
1 C -0.029587 -0.006554 0.008124
2 H -0.087498 -0.025163 1.109913
3 H 1.027473 -0.056237 -0.302751
4 H -0.565305 -0.891154 -0.376242
5 C -0.694908 1.238909 -0.501807
6 H -0.670258 1.265092 -1.608847
7 O -2.069894 1.175059 -0.017251
8 H -0.182335 2.138977 -0.109315
9 H -2.586972 1.972802 -0.317216
END
BASIS
type DZ
core Large
CreateOutput None
END
XC
LDA SCF VWN
END
AnalyticalFreq
End
NumericalQuality good
eor
mv TAPE21 Ethanol_full.t21