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Repetto

Member

Registered: 2022-06-21

Posts: 4

Permanent excited state magnetic dipole moment

Dear all,

I am extracting the magnetic dipole matrix from a TDA calculation in gaussian with the following input:

#p m062x 6-31g(d) polar tda(singlets,nstates=100) iop(9/40=4)

From my understanding, the magnetic dipole operator should only have imaginary matrix elements, and be zero on the diagonal (no permanent magnetic dipole moment). However, when computing magnetic dipole moment i get:

     1     1    -0.0178678    -0.0008277    -0.0123618     0.00000
     1     2     0.0159096    -0.0653547     0.2437377     0.09960
     1     3     0.0042665    -0.0263912     0.0922348     0.13030
     1     4     0.0121403    -0.6017877     0.3067121     0.35710
     1     5     0.0067220     0.0876246     0.3516696     0.58400
     1     6     0.0375904     0.2205029     0.9998362     0.60480
     1     7     0.0664825     0.0393658     0.5303288     0.65770
     1     8     0.0012688    -0.0085940    -0.0477742     0.79680
     1     9     0.0117145     0.0026224    -0.0179563     0.96380
     1    10    -0.0039976    -0.0351579    -0.0028973     1.10860
     2     2     0.0163656     0.0183064     0.0388551     0.00000
     2     3    -0.0039141    -0.0281597     0.0264203     0.03070
     2     4     0.0244972    -0.0979266     0.0409341     0.25750
     2     5    -0.0279359    -0.0708782     0.0768290     0.48440
     2     6     0.0125832    -0.1249205     0.2504905     0.50520
     2     7     0.0048230     0.4716204    -0.2480915     0.55810
     2     8     0.0054694     0.0304700     0.0831835     0.69720
     2     9     0.0304691     0.0510543     0.1659746     0.86420
     2    10    -0.0193904    -0.0047211     0.0346846     1.00900
...

where the diagonal matrix elements are comparable to the non-diagonal matrix elements.
What is the problem here?

Thank you

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,895

Website

Re: Permanent excited state magnetic dipole moment

Note that there is an update of Multiwfn 3.8(dev) several months ago:

[2024-Oct-17] (IMPORTANT) Transition magnetic dipole moment between excited states produced by subfunction 5 of main function 18 was not correct.

It seems that you are using older version. Please update to the latest version.

Repetto

Member

Registered: 2022-06-21

Posts: 4

Re: Permanent excited state magnetic dipole moment

Thank you very much, now the function works as intended.