Multiwfn forum

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

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

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