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...[Show more]
|Collections||ANU Research Publications|
|Source:||The Journal of Chemical Physics|
|01_Netzloff_Growing_multiconfigurational_2006.pdf||Published Version||1.03 MB||Adobe PDF|
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