Example: excitation energies CAM-B3LYP: Pyridine¶

#! /bin/sh


# Calculation of the excitation energies of Pyridine using the range-separated
# functional CAM-B3LYP. To use this range-separated functional CAM-B3LYP LibXC is needed. 
# Note that CAM-B3LYP is not the same as CAMY-B3LYP.
# For the LibXC range separated functionals, like CAM-B3LYP, the kernel consists 
# of range separated ALDA plus the kernel of the range separated exact exchange part.

$AMSBIN/ams <<eor
System
  atoms
     N       0.00000000       0.00000000       1.07112000
     C       0.00000000       0.00000000       3.88763000
     C       0.00000000      -1.14432000       1.77593000
     C       0.00000000       1.14432000       1.77593000
     C       0.00000000       1.19947000       3.17299000
     C       0.00000000      -1.19947000       3.17299000
     H       0.00000000      -2.16297000       3.68508000
     H       0.00000000      -2.06734000       1.18970000
     H       0.00000000       0.00000000       4.97897000
     H       0.00000000       2.16297000       3.68508000
     H       0.00000000       2.06734000       1.18970000
  end
end

Task SinglePoint

Engine ADF
  excitations
    onlysing
  end
  basis
    type DZP
    core None
  end
  xc
    libxc CAM-B3LYP
  end
EndEngine

eor