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