Computation of potential energy surfaces with the multireference correlation consistent composite approach

J Chem Phys. 2009 Jun 21;130(23):234104. doi: 10.1063/1.3149387.

Abstract

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.

MeSH terms

  • Carbon / chemistry
  • Computer Simulation*
  • Models, Chemical*
  • Nitrogen / chemistry
  • Quantum Theory
  • Surface Properties
  • Thermodynamics*

Substances

  • Carbon
  • Nitrogen