示例:光学旋转色散(ORD):DMO

Download DMO_ORD.run

#!/bin/sh 

# If the subkey OPTICALROTATION is included in the key RESPONSE, the (frequency
# dependent) optical rotation is calculated.

# 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

# Do not use less strict convergence criteria than default, better to use
# tighter criteria. The approximations in the evaluation of the integrals one
# makes with the linear scaling techniques are effectively switched off by
# setting LINEARSCALING 100 (recommended to use this).


$ADFBIN/adf <<eor
TITLE dimethyloxirane, ORD

COMMENT
 results will be physically meaningless due to small basis set.
 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
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

LinearScaling 100
End

response
 allcomponents
 opticalrotation
end           

BeckeGrid
 Quality good
End
eor

mv TAPE21 DMO.t21