Diatomics-in-Molecules

At present diatomics-in-molecules (DIM) potentials are available for various clusters, which are specified by the line ARGON, NEON, ARNO or RGCL2 in data. Further keywords specify the precise nature of the system for argon or neon clusters: NEUTRAL for ground state neutral clusters, PLUS for a single positive charge, TWOPLUS for a double positive charge, STAR for an electronic excited state and DIPOLES for the first order induction energy in a charged system. Rare gas-Cl$ _2$ and Ar$ _N$-NO DIM potentials are specified by the RGCL2 keyword.



David Wales 2017-09-21