Abstract
We explore the possibility of formulating an explicit relation between one- and two-electron densities, which result from correlated wave functions. Based on a second quantized formalism, we derive the relationship P 2;0( ϕ ϕ ̄ ;0)=2 P 1;0( ϕ;0)−1 (where P 1;0 and P 2;0 are one- and two-electron densities in ϕ), which holds under the condition that the two-hole probability in ϕ is negligible; this condition is satisfied when ϕ are bonding natural bond orbitals but not atomic orbitals.
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