Example: ORD, lifetime effects (key AORESPONSE): DMO¶
Download DMO_ORD_aoresponse.run
#!/bin/sh
# If the subkey OPTICALROTATION is included in the key AORESPONSE, the
# (frequency dependent) optical rotation is calculated. In this example lifetime
# effects are included. This test example consists of two ORD calculations: one
# with and one without the velocity gauge.
# Note: results will be physically meaningless due to small basis set. purpose
# of this job is to provide a test case for the ORD implementation
$ADFBIN/adf <<eor
TITLE dimethyloxirane, ORD
COMMENT
results will be physically meaningless due to small basis set.
You may also want to increase the NumericalQuality to "Good".
purpose of this job is to provide a test case for the ORD implementation
END
XC
gga becke perdew
END
Basis
Type DZP
Core Small
CreateOutput none
End
ATOMS
O 0.000129 1.141417 0.000023
C -0.597040 -0.094320 0.428262
C 0.596952 -0.094328 -0.428223
H -0.442927 -0.302650 1.487698
H 0.442944 -0.302474 -1.487720
C -1.978779 -0.386617 -0.093924
H -2.723275 0.220579 0.429114
H -2.043506 -0.157697 -1.159810
H -2.236045 -1.439970 0.055144
C 1.978716 -0.386693 0.093893
H 2.236030 -1.439985 -0.055498
H 2.723156 0.220701 -0.429005
H 2.043497 -0.158088 1.159845
END
allpoints
aoresponse
ALDA
opticalrotation
frequency 1 5893 angstrom
scf iter 20
lifetime 0.007
end
NumericalQuality Normal
eor
mv TAPE21 DMO_1.t21
rm -f logfile
# In the second example the subkey OPTICALROTATION of the key AORESPONSE is
# changed into VELOCITYORD:
$ADFBIN/adf <<eor
TITLE dimethyloxirane, ORD with velocity gauge
COMMENT
results will be physically meaningless due to small basis set.
You may also want to increase the NumericalQuality to "Good".
purpose of this job is to provide a test case for the ORD implementation
END
XC
gga becke perdew
END
Basis
Type DZP
Core Small
CreateOutput none
End
ATOMS
O 0.000129 1.141417 0.000023
C -0.597040 -0.094320 0.428262
C 0.596952 -0.094328 -0.428223
H -0.442927 -0.302650 1.487698
H 0.442944 -0.302474 -1.487720
C -1.978779 -0.386617 -0.093924
H -2.723275 0.220579 0.429114
H -2.043506 -0.157697 -1.159810
H -2.236045 -1.439970 0.055144
C 1.978716 -0.386693 0.093893
H 2.236030 -1.439985 -0.055498
H 2.723156 0.220701 -0.429005
H 2.043497 -0.158088 1.159845
END
allpoints
aoresponse
ALDA
VelocityORD
frequency 1 5893 angstrom
scf iter 20
lifetime 0.007
end
NumericalQuality Normal
eor
mv TAPE21 DMO_2.t21