Mapping of H2O potential in the ice-like medium

We propose to study the effect of the local environment on the intramolecular properties of water in an ice-like medium. We will use hierarchical descriptions of the intermolecular interactions within an ab-initio scheme in order to map the potential energy and dipole moment surfaces of a fully coordinated water molecule in an ice-like environment. We will use NWCHEM for the first principles electronic structure calculations