a***n
发帖数: 578 | 1 not that familiar. anyway, use ZINDO/s instead of ZINDO/1 or ZINDO/2.
cause ZINDO/s is special for spectrum.
another thing is that ZINDO is for organics, not good for inorganics.
and |
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a***n
发帖数: 578 | 2 no. moreover, the guy who developed zindo already died several years ago and
zindo has not been commerialized.
It means this method will never be developed further leh. dead end. will
disappear soon. |
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U**R
发帖数: 400 | 3 My ZIndo calculation gives me the excitation energies. I know experimentally
the S1-->S0 energy. So, should I shift all the excitation energies, or
should I scale them? |
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p******s
发帖数: 137 | 4 thanks for your information.
if I use MOPAC containing AM1/ZINDO and configuration interaction (CI),
is that better? |
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p******s
发帖数: 137 | 5 yes, we are using ZINDO to predict bandgaps of several oligomers.
hope the results are reliable. |
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p******s
发帖数: 137 | 6 another question:
what kind of journal for publishing those AM1/ZINDO, CI results?
we have both experimental results and theoretical predictions. |
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w********h
发帖数: 12367 | 7 we are just predicting bandgap for our polymers and make comparison
between the experimental values and the predictions.
the bandgap is around 2.5 eV. not small at all.
ZINDO/2.
inorganics. |
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p******s
发帖数: 137 | 8 I have no clue about such a methodology,
who wants to introduce?
Is that reliable in terms of bandgap prediction? |
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a***n
发帖数: 578 | 9 for pure theory, not high quality journal will accept it.
for combination exp and theory, try best journals. hehe.
By the way, I am studying band gap recently. if you like, I can show you many
high quality papers.
ago
will |
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p******s
发帖数: 137 | 10 welcome welcome ah!
give me those papers.
w************[email protected]
I just want to know where this paper should go....
many
(CI), |
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a***n
发帖数: 578 | 11 done. just curious: what is the smallest band gap you can get?
years
end. |
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