Velocity/Length Gauge in Transition Dipoles (Mismatch)

[mbarbatti]

Dear Turbomole Community and Developers,

We have noticed a mismatch in the length/velocity gauge representation of the transition dipoles between the two files, escf.out and moments, from an excited-state TDDFT calculation. As you can see in the examples below, what is assigned "length" in one file is designated as "velocity" in the other. Does anyone know which one is correct?

Thanks,

Mario

moments file:
# Electronic transition moments of , IRREP a   electric dipole (length) / electric dipole (velocity) / magnetic dipole
0.13418956050854E+01   0.10345899776841E+00   -.24278210684789E-01   0.13978831616627E+01   0.95569845077649E-01   -.27711230936825E-01   0.22473643869954E-04   -.16956507927625E-04   0.38449065848703E-02
-.11401230679139E+01   0.36181345344413E-01   0.52371723495916E-02   0.12754503626755E+01   0.23338473623792E-01   0.60948289481850E-01

escf.out file:
Electric transition dipole moment (velocity rep.):

    x        1.341896        Norm:                  1.346097
    y        0.103459
    z       -0.024278        Norm / debye:          3.421463


Electric transition dipole moment (length rep.):

    x        1.397883        Norm:                  1.401420
    y        0.095570
    z       -0.027711        Norm / debye:          3.562082

[uwe]

Hi,

the escf.out file is correct, the moments file has a wrong header. Should be first velocity and then length representation, but the comment shows it the other way round.

Thanks for finding this!