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Growing multiconfigurational potential energy surfaces with applications to X+H₂ (X=C,N,O) reactions

Netzloff, Heather M.; Collins, Michael A.; Gordon, Mark S.

Description

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...[Show more]

CollectionsANU Research Publications
Date published: 2006-04-19
Type: Journal article
URI: http://hdl.handle.net/1885/15784
Source: The Journal of Chemical Physics
DOI: 10.1063/1.2185641

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