[molpro-user] Spin-Orbit matrix elements doubts

[Kirk Peterson]

The 1st row is real while the 2nd row is imaginary.

regards,

Kirk


On Oct 8, 2008, at 7:54 AM, lg at fc.unesp.br wrote:

> Dear Molpro Users,
> I came um with two doubts in how interpret the Spin-Orbit matrix.
> For example, the following SO matrix
> ********************************************************************
> Nr  State  S   SZ       1          2          3          4
>
>   1   1.1  0.0  0.0       0.00       2.20       0.00       2.20
>                           0.00    -146.33       0.01     146.33
>
>   2   1.1  1.0  1.0       2.20    1306.67       0.00       0.00
>                         146.33       0.00       0.00       0.00
>
>   3   1.1  1.0  0.0       0.00       0.00    1306.67       0.00
>                          -0.01       0.00       0.00       0.00
>
>   4   1.1  1.0 -1.0       2.20       0.00       0.00    1306.67
>                        -146.33       0.00       0.00       0.00
> **********************************************************************
>
> have two numbers for each matrix element, that I suspect that one is
> real and the other is imaginary. Does anyone know which one is real?
> In order to get the SO matrix value the imaginary part is important to
> interpret or only the real part should be taken into account?
>
> Thank you very much for your attention!
>
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