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. © 2006 American Institute of Physics.