Hi,
I'm trying to calculate raman intensities using XC M06-2X. Optimization works fine, but when it starts calculating the polarizability for raman calculations i get this error:
xm06: d2 not coded 0
This is my input file:
echo
start G1_m06-2x
title "G1_m06-2x"
charge 0
geometry units angstroms print xyz autosym
C 1.15429 1.60549 0.33593
C 1.33587 0.26389 0.00855
C 0.29764 -0.50396 -0.53404
C -0.93893 0.11684 -0.74543
C -1.14265 1.45874 -0.42483
C -0.08826 2.17724 0.11269
H 2.30821 -0.18965 0.17290
H 1.95639 2.20417 0.74989
H -1.75642 -0.45627 -1.16903
H -2.09691 1.94373 -0.59027
F -0.27459 3.48482 0.42565
C 0.50201 -1.97015 -0.85071
C 0.33956 -2.89194 0.37051
H 1.50643 -2.11782 -1.26124
H -0.21283 -2.28534 -1.61570
N -1.03310 -2.85502 0.88302
H 1.09740 -2.62243 1.12364
H 0.55104 -3.91908 0.05779
H -1.24620 -1.94618 1.28220
H -1.16528 -3.54347 1.61572
end
basis
* library 6-311++G**
end
driver
tight
maxiter 100
end
vib
temp 1 50.0
end
property
response 1 0.0856335
end
dft
xc m06-2x
grid xfine
iterations 200
direct
mult 1
end
raman
normal
width 0.5
end
task dft optimize
task dft raman
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