.png){kind=icon}
返回
Efficient random phase approximation for diradicals
.png){kind=icon}
OA
AI
DOI：10.1063/5.0227556.png)
.png){kind=icon}
原文求助.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
We apply the analytically solvable model of two electrons in two orbitals to diradical molecules, characterized by two unpaired electrons. The effect of doubly occupied and empty orbitals is taken into account by means of random phase approximation (RPA). We show that in the static limit, the direct RPA leads to the renormalization of the parameters of the two-orbital model. We test our model by comparing its predictions for singlet-triplet splitting with the results of several multi-reference methods for a set of thirteen molecules. We find that for this set, the static RPA results are close to those of the NEVPT2 method with two orbitals and two electrons in the active space.
Keyword:
COLLECTIVE DESCRIPTION
ELECTRON INTERACTIONS
EXCITED-STATES
SINGLET
CHARACTER
ORBITALS
GAPS
CI
期刊
IF:
3.1
论文数:
7.2W
被引数:
23.2W
机构
暂无机构信息
引用论文
Diindenoanthracene Diradicaloids Enable Rational, Incremental Tuning of Their Singlet-Triplet Energy Gaps.png)
CHEM
OAAI
CHEMIF19.6
OAAI分享收藏分享收藏The relationship between serum vitamin D level and premenstrual syndrome in Iranian women伊朗女性血清维生素D水平与经前综合症的关系OAAI
OAAI分享收藏Introduction of n-electron valence states for multireference perturbation theory多参考微扰理论中n电子价态的引入
PREAI
分享收藏
查看更多内容