Computation of potential energy surfaces with the multireference correlation consistent composite approach.
A multireference composite method that is based on the correlation consistent Composite Approach (ccCA) is introduced. The developed approach, multireference ccCA, has been utilized to compute the potential energy surfaces (PESs) of N(2) and C(2), which provide rigorous tests for multireference composite methods due to the large multireference character that must be correctly described as the molecules dissociate. As well, PESs provide a stringent test of a composite method because all components of the method must work in harmony for an appropriate, smooth representation across the entire surface.
Mintz
Benjamin
B
Department of Chemistry, Center for Advanced Scientific Computing and Modeling, University of North Texas, Denton, Texas 76203, USA.
Williams
T Gavin
TG
Howard
Levi
L
Wilson
Angela K
AK
D002244:Carbon / Q000737:chemistry; D003198:Computer Simulation; D008956:Models, Chemical; D009584:Nitrogen / Q000737:chemistry; D011789:Quantum Theory; D013499:Surface Properties; D013816:Thermodynamics
D002244:Carbon; D009584:Nitrogen