Posts by ripes

ripes · Multiwfn and wavefunction analysis

BTW, an option to visualize the electric/magnetic moments as arrows in the GUI would be much appreciated...

ripes · Multiwfn and wavefunction analysis

Thanks, it was indeed the missing tprint making such a large difference. The calculations were tda, in fact.

ripes · Multiwfn and wavefunction analysis

Dear Tian, dear all,

I just realized that there is a discrepancy between electric/magnetic moments evaluated via 18/5 option and those found in orca output.
For example, Orca:
-----------------------------------------------------------------------------
ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS
-----------------------------------------------------------------------------
State Energy Wavelength fosc T2 TX TY TZ
(cm-1) (nm) (au**2) (au) (au) (au)
-----------------------------------------------------------------------------
1 27032.2 369.9 0.001203279 0.01465 0.10994 -0.00250 0.05061
2 29419.1 339.9 0.047828256 0.53522 -0.18026 0.27401 -0.65394
-----------------------------------------------------------------------------
ABSORPTION SPECTRUM VIA TRANSITION VELOCITY DIPOLE MOMENTS
-----------------------------------------------------------------------------
State Energy Wavelength fosc P2 PX PY PZ
(cm-1) (nm) (au**2) (au) (au) (au)
-----------------------------------------------------------------------------
1 27032.2 369.9 0.001194377 0.00022 0.00923 0.01049 -0.00505
2 29419.1 339.9 0.019029106 0.00383 -0.01938 -0.04164 0.04143

Multiwfn:
Transition electric dipole moment between ground state (0) and excited states (a.u.)
i j X Y Z Diff.(eV) Oscil.str
0 1 -0.0542044 0.0178488 -0.0468526 3.35200 0.00045
0 2 0.2953035 -0.0586027 1.1293486 3.64800 0.12209

Same happens with magnetic moments. The first input file was generated from .gbw by orca_2mkl ... -molden, the second was the correpsonding .out. I don't know if this is a bug or I am missing something.

Thanks
Rino Pescitelli

ripes · Multiwfn and wavefunction analysis

And then the .out file.... thank you!

ripes · Multiwfn and wavefunction analysis

Hi all,

I am running TDA-DFT calculations with ORCA. I wish to calculate NTO thereafter
(option 18 -> 6) but whatever file I load (out, cis, gbw, mkl generated from gbw) I always the the error:

Error: The input file does not contain basis function information!

Any hint?

Thanks

Rino Pescitelli

ripes · Multiwfn and wavefunction analysis

Dear Tian Lu,

thank you for the reply. I undestand that the x,y,z components of TDM are already in the program outputs, still it needs some work to draw them e.g. in GaussView. I think it would be a very useful feature to add in your software.

Best regards

ripes · Multiwfn and wavefunction analysis

Hi everybody,

I am new to the forum though I have been using this fantastic software for some time now.
I wonder if there is an option, which I couldn't find, to visualize transition dipole moments (electric and magnetic).
I am interested in Gaussian and Orca calcualtions, although I know there are troubles with Orca TD outputs.

Thank you for your aattention

Rino Pescitelli

Multiwfn forum

#1Re:Multiwfn and wavefunction analysis»error (?) in electric/magnetic moments calculations from orca»2023-12-20 09:43:21

#2Re:Multiwfn and wavefunction analysis»error (?) in electric/magnetic moments calculations from orca»2023-12-20 09:42:20

#3Multiwfn and wavefunction analysis»error (?) in electric/magnetic moments calculations from orca»2023-12-19 14:03:20

#4Re:Multiwfn and wavefunction analysis»NTO analysis after ORCA»2023-12-18 12:16:46

#5Multiwfn and wavefunction analysis»NTO analysis after ORCA»2023-12-18 11:15:43

#6Re:Multiwfn and wavefunction analysis»visualize transition dipole moments»2023-03-08 14:04:43

#7Multiwfn and wavefunction analysis»visualize transition dipole moments»2023-03-07 17:00:38

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