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#1 Multiwfn and wavefunction analysis » Transition density matrix » 2024-06-03 07:06:06

cy21d042
Replies: 1

Dear Prof Tian Lu,

I am trying to generate the TDM plot for an acceptor molecule. There are various options to symmetrise or non-symmetrize and whether to take the square or the square root. How do I know which option to select for a better visualization of the plot?

Thank you in advance.

#2 Re: Multiwfn and wavefunction analysis » Fragment PDOS plot » 2024-05-21 04:41:26

cy21d042

I am using the following Gaussian input file for the DOS calculations.

%nprocshared=8
%mem=4GB
%chk=Y6.chk
# b3lyp/6-31++g(d,p) iop(3/33=1,3/36=-1) pop=full scrf=(solvent=chloroform,pcm) empiricaldispersion=gd3bj

.....
Is it correct?

Thank you in advance.

#3 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.

#4 Multiwfn and wavefunction analysis » Fragment PDOS plot » 2023-04-28 06:30:57

cy21d042
Replies: 3

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.

#5 Re: Multiwfn and wavefunction analysis » Transition Dipole moment of Excited state » 2022-11-27 05:27:12

cy21d042

Thank you very much for your response.

#6 Re: Multiwfn and wavefunction analysis » Transition Dipole moment of Excited state » 2022-11-25 13:11:18

cy21d042

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.
Screenshot-from-2022-11-25-18-30-12.png

Screenshot-from-2022-11-25-18-28-33.png


Thanks in advance.

#7 Re: Multiwfn and wavefunction analysis » Transition Dipole moment of Excited state » 2022-11-22 04:20:02

cy21d042

Thankyou for letting me know.

#8 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.
Screenshot-from-2022-11-21-20-45-40.png

Screenshot-from-2022-11-21-20-45-05.png

#9 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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