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SI: State Interaction (Read 1643 times)
Gerrit-Jan Linker
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SI: State Interaction
05.08.11 at 21:24:51
 
SI: State Interaction
 
State interaction refers to calculations in which the interactions between separately calculated states are computed through matrix elements. The term is somewhat confusing as it is not physical electronic states that interact. The states, e.g. |1> and |2>, are individually calculated and optimised in their respective basis sets. The state interaction <1|H|2> does not indicate how much the interaction between the physical states that are approximated by |1> and |2> is. Rather it indicates how much different the basisset used in |1> and |2> is. If the bassisset in both 'states' is the same, the wavefunctions are orthogonal and <1|H|2>=0 and <1|2>=0. If the basissets are not the same these integrals will be different from 0.
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Gerrit-Jan Linker
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