Example: Time-dependent current-density-functional theory: C2H4:

Download C2H4_TDCDFT.run

#!/bin/sh


# Calculation of excitation energies and response properties of C2 H4 , with the
# VK functional, thus using time-dependent current-density-functional theory.


$ADFBIN/adf <<eor
  title C2H4 excitation energy calculation with the VK functional
  ATOMS
    1. C 0.000000    0.000000    0.666318
    2. C 0.000000    0.000000   -0.666318
    3. H 0.000000    0.928431    1.239388
    4. H 0.000000   -0.928431    1.239388
    5. H 0.000000    0.928431   -1.239388
    6. H 0.000000   -0.928431   -1.239388
  END
  BASIS
    C ET/ET-pVQZ/C
    H ET/ET-pVQZ/H
  END
  EXCITATIONS
  END
  CURRENTRESPONSE
  END
eor

mv TAPE21 C2H4_ET-pVQZ.t21
rm logfile


$ADFBIN/adf <<eor
  title C2H4 response calculation with the VK functional
  ATOMS
    1. C 0.000000    0.000000    0.666318
    2. C 0.000000    0.000000   -0.666318
    3. H 0.000000    0.928431    1.239388
    4. H 0.000000   -0.928431    1.239388
    5. H 0.000000    0.928431   -1.239388
    6. H 0.000000   -0.928431   -1.239388
  END
  BASIS
    Type TZ2P
  END
  RESPONSE
  ALLCOMPONENTS
  END
  CURRENTRESPONSE
  END
eor


mv TAPE21 C2H4_TZ2P.t21