SCM: Examples

C₂H₄: Time-dependent current-density-functional theory

Sample directory: adf/C2H4_TDCDFT/

Calculation of excitation energies and response properties of C₂H₄, 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 $ADFHOME/atomicdata/ET/ET-pVQZ/C
H $ADFHOME/atomicdata/ET/ET-pVQZ/H
END

EXCITATIONS
END

CURRENTRESPONSE
END

endinput
eor

$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

endinput
eor