Posts by cy21d042

cy21d042 · Multiwfn and wavefunction analysis

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.

cy21d042 · Multiwfn and wavefunction analysis

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.

cy21d042 · Multiwfn and wavefunction analysis

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.

cy21d042 · Multiwfn and wavefunction analysis

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.

cy21d042 · Multiwfn and wavefunction analysis

Thank you very much for your response.

cy21d042 · Multiwfn and wavefunction analysis

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.

cy21d042 · Multiwfn and wavefunction analysis

Thankyou for letting me know.

cy21d042 · Multiwfn and wavefunction analysis

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.

cy21d042 · Multiwfn and wavefunction analysis

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?

Multiwfn forum

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

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

#3Multiwfn and wavefunction analysis»Charge transfer state»2024-04-05 06:24:47

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

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

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

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

#8Multiwfn and wavefunction analysis»Dipole moment»2022-11-21 15:16:35

#9Multiwfn and wavefunction analysis»Transition Dipole moment of Excited state»2022-11-21 14:25:36

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