Example: Use of xcfun in excitation energy calculations: H2O¶

#! /bin/sh

# 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

NOPRINT BAS FIT FUNCTIONS SFO

XC
 GGA Becke Perdew
 xcfun
END

BeckeGrid
 quality good
End

EXCITATIONS
 LOWEST 5
 ONLYSING
END

Basis
 Type DZP                
END

eor

rm TAPE21 logfile