Example: Use of xcfun in excitation energy calculations: H2O

Download XCFUN_TDDFT_H2O.run

Example for the use of the xcfun library for a calculation of excitation energies, in this case for the BP86 functional. Note that for closed shell molecules only singlet-singlet can be calculated with xcfun, therefore the subkey ONLYSING is used.

$ADFBIN/adf <<eor
TITLE  H2O TDDFT with XCFUN
ATOMS
   O         0.000000    0.000000    0.000631
   H         0.000000    0.771769   -0.605006
   H         0.000000   -0.771769   -0.605006
END
XC
 GGA Becke Perdew
 xcfun
END
BeckeGrid
 quality good
End
EXCITATIONS
 LOWEST 5
 ONLYSING
END
Basis
 Type DZP
END
endinput
eor