Growing multiconfigurational potential energy surfaces with applications to X + H2 (X = C,N,O) reactions.
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.
Netzloff
Heather M
HM
Research School of Chemistry, Australian National University, Canberra, ACT 0200, Australia.
Collins
Michael A
MA
Gordon
Mark S
MS