Size extensive modification of local multireference configuration interaction.

We recently developed a reduced scaling multireference configuration interaction (MRCI) method based on local correlation in the internal (occupied) and external (virtual) orbital spaces. This technique can be used, e.g.

Molecular recognition and conductance in crown ethers.

Crown ethers have the remarkable property of recognizing and binding specific metal cations in complex mixtures. We propose to combine molecular recognition with molecular electric conductance. The question we address is: can the event of binding a cation be sensed by a change in conductance? Specifically, we study a short molecular wire (MW) containing a crown-6 molecule connected via sulfur atoms to two gold atomic wires acting as metallic leads.