Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5393456 | Computational and Theoretical Chemistry | 2015 | 21 Pages |
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
Rodrigo Chávez-Calvillo, Marco GarcÃa-Revilla, Evelio Francisco, Ángel MartÃn Pendás, Tomás Rocha-Rinza,