期刊
COMPUTATIONAL AND THEORETICAL CHEMISTRY
卷 1053, 期 -, 页码 90-95出版社
ELSEVIER
DOI: 10.1016/j.comptc.2014.08.009
关键词
Interacting Quantum Atoms; Dynamic electron correlation; HF-CC transition densities
资金
- CONACYT-Mexico [40980, 235230, 123732]
- Spanish MICINN [CTQ2012-31174]
- MALTA Consolider program [CSD2007-00045]
- DGAPA-UNAM [PAPIIT: IN209715]
- DGTIC-UNAM [SC14-1-I-80]
The Interacting Quantum Atoms (IQA) approach is an energy partition of an electronic system which has provided new understandings and insightful information about diverse chemical systems and processes from Hartree-Fock, CASSCF as well as truncated and full Cl wavefunctions. Nonetheless, the unavailability of an implementation of IQA relying on size extensive correlated methods such as coupled cluster or Moller-Plesset perturbation theory, has prevented the application of this procedure to the study of molecular systems in which these models of electronic structure are necessary to obtain accurate results. This paper uses first and second-order density matrices consistent with a closed shell coupled cluster energy to carry out the IQA splitting. The presented developments are tested and discussed using H-2, Ny, H2O and CO as representative examples. It is our hope that the implementations discussed in this paper would give new insights in the study of chemical bonding, intermolecular interactions and other important phenomena in chemistry for which the consideration of electron correlation is critical. (C) 2014 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据