[molpro-user] Reference Coefficients from MRCI

[Peter Knowles]

A slight modification to Kirk's description would be to note that  
these are spin-adapted configuration state functions, not Slater  
determinants. The CSFs are constructed genealogically, and so for the  
singly occupied orbitals, the symbols / and \ represent, respectively,  
up and down couplings in the branching diagram, rather than alpha and  
beta spin orbitals.
Peter
On 22 Apr 2009, at 16:06, Kirk Peterson wrote:

> 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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>
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--
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place,  
Cardiff CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030 Email KnowlesPJ at Cardiff.ac.uk
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