Hello:
I used acetone for a simple test of tddft. When I attempt to obtain a spectrum using the python script, nw_spectrum.py as:
python ./nw_spectrum.py -b0.3 -p5000 -wnm <acetone.log >spectrum.dat
it gives the following error:
Traceback (most recent call last):
File "./nw_spectrum.py", line 664, in <module>
main()
File "./nw_spectrum.py", line 627, in main
roots = parse_input_tddft (opts)
File "./nw_spectrum.py", line 322, in parse_input_tddft
raise Exception ("Failed to find oscillator strength after looking {0} lines.".format(ioscline))
Exception: Failed to find oscillator strength after looking 10 lines.
I have included the acetone input file below. Would you be willing to run this file and attempt to produce the spectrum wirh
./nw_spectrum.py ?
Thanks so much for helping me with this. I am probably overlooking something very simple.
Kind regards,
Angelo
START acetone
TITLE "B3LYP/6-31G* Acetone"
geometry
zmatrix
c
o 1 r1
x 2 1.0 1 90.0
c 1 r2 2 a1 3 0.0
c 1 r2 2 a1 3 180.0
h 4 r3 1 a2 2 0.0
h 4 r3 1 a2 2 120.0
h 4 r3 1 a2 2 240.0
h 5 r3 1 a2 2 0.0
h 5 r3 1 a2 2 120.0
h 5 r3 1 a2 2 240.0
variables
r1 1.23
r2 1.40
r3 1.10
a1 120.0
a2 109.471
end
end
BASIS
* library 6-31G*
END
DFT
XC B3LYP
END
TDDFT
RPA
NROOTS 20
END
TASK TDDFT ENERGY
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