示例:Camy-B3Lyp励磁能量: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.


$ADFBIN/adf <<eor
   TITLE  H2O excitations with CAMY-B3LYP functional 

   ATOMS
      O     0.000000    0.000000    0.000000
      H     0.000000    0.500000   -0.6         
      H     0.000000   -0.500000   -0.6         
   END

   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

eor