Non-covalent interactions of atmospherically and geologically important species

We will rely on the highly scalable (T) module of NWChem's CCSD(T) electronic structure method to derive accurate interaction potentials between C60 molecules. These will be used to obtain an ab-initio based phase diagram for C60. In addition, we will obtain benchmark CCSD(T)/Complete Basis Set interaction energies between guest molecules (CH4, H2, CO2, H2S) inside models of naturally occurring host clathrate hydrate lattices.