[molpro-user] Spin-Orbit matrix elements doubts
Kirk Peterson
kipeters at wsu.edu
Thu Oct 9 16:34:13 BST 2008
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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