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#1 Re: Multiwfn and wavefunction analysis ? Materials Studio to Multiwfn ? 2021-05-10 10:12:42
OM= Orbital molecular, like in the image in attachement
#2 Re: Multiwfn and wavefunction analysis ? Materials Studio to Multiwfn ? 2021-05-10 09:34:24
Hello,
Is there any possibility to convert the output file from Dmol3 calculation, in order to get the OM contribution?
Thank you
#3 Re: Multiwfn and wavefunction analysis ? The overlap between HONTO and LUNTO ? 2020-11-07 22:52:58
Ah okey, thank you, so I will use IOp(9/40=4) in every steps (optimization, energy, frequency...)
I'm wondering if Multiwfn can calculate the ground state oxidation potential, I really need it to calculate the driving force (ΔGinject).
#4 Re: Multiwfn and wavefunction analysis ? The overlap between HONTO and LUNTO ? 2020-11-07 21:34:30
Hello,
1- Please what does it mean IOp(9/40=4) exactly, what I will have the new in my output.
2- Should I use IOp(9/40=4) in every Job Type or only in the optimization?
Thank you
#5 Re: Multiwfn and wavefunction analysis ? Plotting fluorescence spectrum by Multiwfn ? 2020-11-02 11:50:19
Thank you, it's so clear for me now.
I'm using Multiwfn to read my results of Gaussian 09, and I have some problem in Enery Gap, from TDOS spectrum I have 3.4eV and from experiment 2.9eV.
So there is a difference between values. I'm wondering if there is a problem in the model chossen (or in an another way which model should I choose to change the value of Eg and be near to experiment).
I'm using # td b3lyp/6-311++g(d,p).
#6 Re: Multiwfn and wavefunction analysis ? Plotting fluorescence spectrum by Multiwfn ? 2020-11-01 23:17:31
Thank you for the clarity, but this spectrum it's only the Absorbance spectrum, not the fluorescence. Because normally for fluorescence, first we should choose an excitation wavelength.
Thank you, if I'm wrong, please correct me, it will be very helpful for me.
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