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 compo...

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Bibliographic Details
Published in:The Journal of chemical physics 2009-06, Vol.130 (23), p.234104-234104-10
Main Authors: Mintz, Benjamin, Williams, T. Gavin, Howard, Levi, Wilson, Angela K.
Format: Article
Language:English
Subjects:
Carbon - chemistry
Computer Simulation
Models, Chemical
Nitrogen - chemistry
Quantum Theory
Surface Properties
Thermodynamics
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Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.3149387