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#1 Multiwfn and wavefunction analysis » Charge transfer state » 2024-04-05 06:24:47
- cy21d042
- Replies: 1
Can I use Multiwfn to find the intramolecular charge transfer (ICT) state using a Gaussian TDDFT result of 40 excited states? What is the parameter that I should look for to differentiate between the local excited state and the ICT state?
Thank you in advance.
#2 Multiwfn and wavefunction analysis » Fragment PDOS plot » 2023-04-28 06:30:57
- cy21d042
- Replies: 1
I am trying to generate a PDOS plot for a molecule of different donor-acceptor units. Which output fch file shall I use for this fragment PDOS ( energy or optimization)? I am using Gaussian to generate the output files.
Thanking you in advance.
#3 Re: Multiwfn and wavefunction analysis » Transition Dipole moment of Excited state » 2022-11-27 05:27:12
Thank you very much for your response.
#4 Re: Multiwfn and wavefunction analysis » Transition Dipole moment of Excited state » 2022-11-25 13:11:18
I tried the gaussian TDDFT calculation using the keyword IOp(9/40=4). Still, there is a difference in the print values obtained for the transition dipole moment of any excited state from gaussian and multiwfn. I am also attaching the screenshot of the values obtained for a particular excited state from gaussian and multiwfn.
Thanks in advance.
#5 Re: Multiwfn and wavefunction analysis » Transition Dipole moment of Excited state » 2022-11-22 04:20:02
Thankyou for letting me know.
#6 Multiwfn and wavefunction analysis » Dipole moment » 2022-11-21 15:16:35
- cy21d042
- Replies: 1
How do we know about the transition dipole moment of any excited state? I am confused between the results obtained from Gaussian TD-DFT calculation and Multiwfn results. I am attaching the screenshot of both the obtained dipole moment.
#7 Multiwfn and wavefunction analysis » Transition Dipole moment of Excited state » 2022-11-21 14:25:36
- cy21d042
- Replies: 6
How do we know the transition dipole moment of a particular excited state? Also, why are there differences between the dipole moment values obtained from Gaussian TD-DFT calculations and Multiwfn?
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