I am using the latest NWChem 6.5 version.
I want to compute the excited state charge density and electrostatic potential of a system. For this I used the grad directive of TDDFT. But everytime error comes as 'unknown directive'. Where am I going wrong?
My input file is
START water
TITLE "tddft test"
GEOMETRY
O 0.00000000 0.00000000 0.12982363
H 0.75933475 0.00000000 -0.46621158
H -0.75933475 0.00000000 -0.46621158
END
BASIS
END
DFT
XC B3LYP
END
TDDFT
cis
NROOTS 20
civecs
grad
root 1
end
END
TASK tddft optimize
TASK TDDFT ENERGY
and the output error is
tddft_input: filename not found; default name will be used
------------------------------------------------------------------------
tddft_input: unknown directive 0
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
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