In order to obtain refractive index of a compound, I want to calculate polarizability
tensor at a specified frequency (ex. 589.3nm=0.077315 au ) then I made the input file
as shown below. But, an error message has appeared. Could you tell me what is wrong
with this input file.
Best regards,
F. Mohri
echo
start C6H6-POL
title "Polarizability of Benzene"
geometry units angstrom
C -1.209387 -0.698222 0.000000
C -1.209427 0.698262 0.000000
H -2.150069 -1.241320 0.000000
C -0.000014 1.396475 0.000000
H -2.150108 1.241358 0.000000
H -0.000012 2.482676 0.000000
C 1.209387 0.698222 0.000000
H 2.150068 1.241320 0.000000
C 1.209426 -0.698262 0.000000
H 2.150107 -1.241358 0.000000
C 0.000013 -1.396474 0.000000
H 0.000011 -2.482675 0.000000
end
DFT
XC b3lyp
MULT 1
END
basis
C library 6-31G*
H library 6-31G*
end
TDDFT
RPA
end
PROPERTY
response 1 0.077315
velocity
dipole
end
task tddft energy
Error message
------------------------------------------------------------------------
tddft_init: non-Abelian symmetry not permitted 0
------------------------------------------------------------------------
There is an error related to the specified geometry
------------------------------------------------------------------------
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