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ripes

Member

Registered: 2023-03-07

Posts: 7

error (?) in electric/magnetic moments calculations from orca

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: error (?) in electric/magnetic moments calculations from orca

Dear Rino Pescitelli,

Please do not forget to add "tprint 1E-8", and enable TDA (TDDFT of ORCA is not fully supported by Multiwfn, since ORCA doesn't print de-excitation coefficients).

Best,

Tian

ripes

Member

Registered: 2023-03-07

Posts: 7

Re: error (?) in electric/magnetic moments calculations from orca

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

ripes

Member

Registered: 2023-03-07

Posts: 7

Re: error (?) in electric/magnetic moments calculations from orca

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