Article ID Journal Published Year Pages File Type
5393456 Computational and Theoretical Chemistry 2015 21 Pages PDF
Abstract
Correlation in IQA through CC theory. HF-CC transition densities are used to obtain first order reduced density matrices and pair densities that are consistent with closed shell coupled cluster energies. By these means, dynamical electron correlation is included in the Interacting Quantum Atoms partition of the electronic energy. We anticipate that the developments presented in this paper will prove useful in the study of systems and processes in chemistry wherein electron correlation plays an important role.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Authors
, , , , ,