Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 130, Issue 23, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3149387
Keywords
carbon; excited states; ground states; nitrogen; potential energy surfaces
Funding
- National Science Foundation [CHE-0239555, CHE-0809762, CHE-0342824, CHE-0741936]
- National Teragrid [TG-CHE010028]
- U. S. Department of Education
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0809762] Funding Source: National Science Foundation
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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.
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