title: Growing multiconfigurational potential energy surfaces with applications to X + H2 (X = C,N,O) reactions.
abstract: A previously developed method, based on a Shepard interpolation procedure to automatically construct a quantum mechanical potential energy surface (PES), is extended to the construction of multiple potential energy surfaces using multiconfigurational wave functions. These calculations are accomplished with the interface of the PES-building program, GROW, and the GAMESS suite of electronic structure programs. The efficient computation of multiconfigurational self-consistent field surfaces is illustrated with the C + H2, N + H2, and O + H2 reactions.
authors: Research School of Chemistry, Australian National University, Canberra, ACT 0200, Australia.
authors: Heather M
authors: HM
authors: Netzloff
authors: Michael A
authors: MA
authors: Collins
authors: Mark S
authors: MS
authors: Gordon