Netzloff, Heather M.Collins, Michael A.Gordon, Mark S.2015-10-062015-10-060021-9606http://hdl.handle.net/1885/15784A 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.This work was supported by a National Science Foundation Foreign Travel Grant and a Fulbright Senior Scholar Award to one of the authors M.S.G. and by a grant from the Air Force Office of Scientific Research to one of the authors M.S.G. . Another author H.M.N. was supported by a Department of Energy Computational Science Graduate Fellowship.http://www.sherpa.ac.uk/romeo/issn/0021-9606..."Publishers version/PDF may be used on author's personal website, institutional website or institutional repository" from SHERPA/RoMEO site (as at 7/10/15). Copyright 2006 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics and may be found at https://doi.org/10.1063/1.2185641Keywords: Electronic structure programs; Multiconfigurational wave functions; PES-building program; Potential energy surface (PES); Computation theory; Electromagnetic waves; Electronic structure; Interpolation; Quantum theory; Reaction kinetics; Potential energy2006-04-1910.1063/1.21856412015-12-12