The performance test of the improved configuration-based multi-reference second order perturbation

来源 :International Conference on Theoretical and High Performance | 被引量 : 0次 | 上传用户:rongweihua
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
  The typical test cases have been performed to assess the performance of the improved configuration-based multi-reference second order perturbation theory (CB-MRPT2).The test cases include double-bond breaking reactions for the X 1 ∑+g, B1△g, and B1∑+g states of C2, triple-bond breaking reaction for the X1∑+g state of N2, the singlet-triplet splitting of in CH2 and SiH2, the vertical excitation energies of ozone.
其他文献
生命充满疑惑,人们试图用不同方式去寻求答案,费尔南多的镜头下是答案,也是新的疑惑和提问。初看费尔南多的作品 Life is full of doubts, people trying to find answers i
  Geometries and dissociation energies of water molecules on Ga doped Al clusters were investigated using the first-principles density functional PW91 method.
会议
对我国1.5万个家庭的相关调查显示,在40岁以上的家庭主妇中,86%的人不同程度的患有关节病或妇科病,致病的“罪魁祸手”之一是冷水。从中医角度看,怕冷是因为人体阳气衰微,气
伍光建《物理学》成书形式的确定是伍光建的人物研究、晚清物理教科书和晚清物理学交流史研究的基础性工作.将伍光建《物理学》与当时西方主流物理学教科书进行对照,探讨其与
  Synopsis We have investigated the electron double double differential cross sections in ionization of water molecules by fast (i.e.of energy a few MeV/u) ba
会议
  The reaction mechanism of the fluorine atom reaction with silane molecule (SiH4) is investigated in this work.Two reaction channels which form SiH3+HF and S
会议
2008年4月,一市民因食用某热炒店销售的“辣子鸡丁”出现口唇、指甲发紫症状。宜兴市卫生局卫生监督所卫生执法人员迅速展开调查,在市民吃剩的鸡骨头中检测出亚硝酸盐含量为6
  Synopsis Cross sections for single electron capture by Cn and single and double electron capture by Cn+ have been measured in high velocity (v=2.25 and 2.6
会议
An electron deficient fullerene B12C6N6 is studied by using ab initio calculations.The structure is generated by replacing N with C in the B12N12 cage to ensure
会议
咏咏妈妈的做法——通常小宝宝生病,大人最发愁的就是给孩子吃药,尤其是喝中药。有一次,一周岁的儿子咏咏生病,为了给他喂药,起初我先捏他鼻子,然后按住他的胳膊硬灌。结果他