Example: unrestricted VCD: CHFClBr¶

Download VCD_CHFClBr_DZP.run

#! /bin/sh

# Analytical frequencies with subsequent calculation of unrestricted 
# vibrational circular dichroism (VCD)

# This test is using a small basis set; use of a large basis set for 
# chemical application is recommended

$AMSBIN/ams <<eor

Task SinglePoint 

System
   Atoms
       C        -1.194957    0.619864    0.018398
       Br        0.712857    0.534545    0.755317
       Cl       -0.705615   -0.120328   -1.557332
       F        -1.636918    1.848290   -0.093005
       H        -1.832068   -0.042181    0.608806
   End
   Charge 1
End

Properties
   VCD Yes
End

Engine ADF
   Basis
       Type DZP
       Core None
   End
   XC
     GGA BLYP
   end
   Unrestricted Yes
   SpinPolarization 1
   LinearScaling
     Overlap_Int 98
   End
EndEngine
eor