Example: CAMY-B3LYP excitation energies: H2O¶

Download CAMY-B3LYP_TDDFT_H2O.run

#! /bin/sh


# Example for the range separated functional CAMY-B3LYP for the calculation of
# excitation energies of water. Note that CAMY-B3LYP is not the same as CAM-
# B3LYP.


$AMSBIN/ams <<eor
   Task SinglePoint
   System
      ATOMS
         O     0.000000    0.000000    0.000000
         H     0.000000    0.500000   -0.6         
         H     0.000000   -0.500000   -0.6         
      END
   END
   Engine ADF 
      TITLE  H2O excitations with CAMY-B3LYP functional 
      NOPRINT BAS FIT FUNCTIONS SFO
      XC
         HYBRID CAMY-B3LYP
         xcfun
         RANGESEP GAMMA=0.34
      END
      BeckeGrid
         Quality good
      End
      EXCITATIONS
         LOWEST 10
         ONLYSING
      END
      basis
         Type DZP
      END
   EndEngine
eor