Multiwfn forum

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: 1,830

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...