[molpro-user] Reference Coefficients from MRCI

[Kirk Peterson]

Dear Robert,

the integers on the left are just the orbital occupations of the  
active orbitals in your reference configurations. The "2"s and "0"s are
hopefully obvious and the "/" and "\" are singly occupied orbitals  
with alpha and beta spin, respectively. The columns to the right are
the respective coefficients for state 1 and 2.

regards,

-Kirk

On Apr 22, 2009, at 2:23 AM, Robert Send wrote:

> Dear Molpro users,
>
> How do I read this part of the Multireference internally contracted CI
> program?
> I could not find anything in the manual.
>
> Reference coefficients greater than 0.0500000
> =============================================
> 200000000/\0000000          -0.3019788   0.9404536
> 200000000200000000           0.9393838   0.3039885
> 220000000000000000          -0.0706871   0.0463272
> 2000000000/\000000           0.0477262  -0.0645632
> 2/\000000000000000           0.0109710   0.0563235
> 200000000/0\000000           0.0557051   0.0206565
>
> Thanks,
>
> Robert
>
> -- 
> Robert Send
> Theoretische Chemie
> Institut für Physikalische Chemie
> Universität Karlsruhe
>
> +49-721-608-8344
>
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