RASSCF configurations


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Posted by Sergiu Clima on November 09, 2004 at 19:07:06:

Dear Per Åke Malmqvist,
we have looked at UGA approach (Shavitt) and we figured out that the configuration printed in the rasscf output (like this, for example:

1006 0000 20 uu dd -0.30442 0.09267)

actually correspond to coupled sets of determinants,

20uudd = -1/sqrt(12) { 2 |(20)uudd| + 2 |(20)dduu|
- |(20)udud| - |(20)dudu| - |(20)uddu| - |(20)duud| }

Another example would be

udud= 1/sqrt(4) {|udud|-|uddu|+|dudu|-|duud|}

Could you, please, tell us that this is indeed the case and we are on the right track or we missed something?

Thank you.



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