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.


AMS_JOBNAME=C2H4_ET-pVQZ $AMSBIN/ams <<eor
  Task SinglePoint
  System
    Atoms
       C 0.000000    0.000000    0.666318
       C 0.000000    0.000000   -0.666318
       H 0.000000    0.928431    1.239388
       H 0.000000   -0.928431    1.239388
       H 0.000000    0.928431   -1.239388
       H 0.000000   -0.928431   -1.239388
    END
  END
  Engine ADF
    title C2H4 excitation energy calculation with the VK functional
    basis
      Type ET/ET-pVQZ
    END
    EXCITATIONS
    END
    CURRENTRESPONSE
    END
  EndEngine
eor


AMS_JOBNAME=C2H4_TZ2P $AMSBIN/ams <<eor
  Task SinglePoint
  System
    Atoms
       C 0.000000    0.000000    0.666318
       C 0.000000    0.000000   -0.666318
       H 0.000000    0.928431    1.239388
       H 0.000000   -0.928431    1.239388
       H 0.000000    0.928431   -1.239388
       H 0.000000   -0.928431   -1.239388
    END
  End
  Engine ADF
    title C2H4 response calculation with the VK functional
    basis
      Type TZ2P
    END
    RESPONSE
    ALLCOMPONENTS
    END
    CURRENTRESPONSE
    END
  EndEngine
eor