Example: CAMY-B3LYP excitation energies: H2O¶
Download CAMY-B3LYP_TDDFT_H2O.run
Example for the range separated functional CAMY-B3LYP for the calculation of excitation energies of water. Note that CAMY-B3LYP is not the same as CAM-B3LYP.
$ADFBIN/adf <<eor
ATOMS
O 0.000000 0.000000 0.000000
H 0.000000 0.500000 -0.6
H 0.000000 -0.500000 -0.6
END
XC
HYBRID CAMB3LYP
xcfun
RANGESEP GAMMA=0.34
END
BeckeGrid
Quality good
End
EXCITATIONS
LOWEST 10
ONLYSINGLET
END
Basis
Type DZP
END
endinput
eor