.png){kind=icon}
返回
Bootstrap Embedding for Molecules in Extended Basis Sets
.png){kind=icon}
PRE
AI
DOI：10.1021/acs.jctc.4c01267.png)
.png){kind=icon}
原文求助.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
Quantum embedding methods are powerful tools to exploit the locality of electron correlation, but thus far many wave function-in-wave function methods have focused on small (e.g., minimal) basis sets. One major challenge for extended basis sets lies in defining consistent atom- or fragment-localized orbitals in spite of the larger spatial extent of the underlying atomic orbitals. In this work, we modify a particular form of quantum embedding, bootstrap embedding (BE), to the case of extended basis sets. We find that using intrinsic atomic orbital (IAO) localization schemes alongside BE converges to similar to 99.7% of the CCSD correlation energy in 3-21G, 6-311G, and cc-pVDZ basis sets for reasonably sized fragments. These results mark an important first step in extending the success of embedding methods to properly studying dynamic correlation.
Keyword:
ELECTRON CORRELATION METHODS
ACTIVE SPACE
CONFIGURATION-INTERACTION
PERTURBATION-THEORY
AB-INITIO
RANGE
期刊
IF:
5.5
论文数:
1.1W
被引数:
5.4W
机构
引用论文
.png){kind=icon}
Local explicitly correlated coupled-cluster methods: Efficient removal of the basis set incompleteness and domain errors局部显式相关耦合聚类方法: 有效去除基集不完整性和域错误
OAAI
OAAI分享收藏分享收藏
查看更多内容