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

#!/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