CCL:G: Transition Dipole Moments in g03

[Mark Onyango <mark.onyango.:.tg.fh-giessen.de>]

Hi, if I understood you correctly, you want to to know which of these is the transition dipole moment for your molecule. In the first section you find the electric transition dipole moment in xyz format. For example in the first row you can see the transition dipole moment from the groundstate to the first excited state in the second the dipole moment from the GS to the second excited state. This is the section you want if I am correct.

Mark

Am 25.12.09 16:11, schrieb yanliangren04 yanliangren04-,-gmail.com:

Dear everyone,

    Actually, for TDDFT or CIS calculation with g03, the following three transition dipole moment can be print:

    

 Ground to excited state Transition electric dipole moments (Au):

       state          X           Y           Z          Osc.

         1         4.5199     -0.9696      0.0695      1.7558

         2        -0.3470     -2.1777      0.0501      0.6278

         3        -0.5803     -0.1652     -0.1626      0.0508

 Ground to excited state transition velocity dipole Moments (Au):

       state          X           Y           Z          Osc.

         1        -0.3359      0.0849     -0.0138      0.6507

         2         0.0561      0.1772     -0.0081      0.1192

         3         0.0502      0.0218      0.0549      0.0205

 Ground to excited state transition magnetic dipole Moments (Au):

       state          X           Y           Z

         1         0.0788      0.3296      2.2557

         2         0.3328     -0.1846      0.0557

         3         0.3197     -0.1347      0.8372

who can give me some detailed advice that which one is the "Transition Dipole Moment" for one molecules,

 

Thanks very much

 

Best Regards

 

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yanliangren04

2009-12-25

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