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

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：shilinjun2000
【摘 要】
：
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
【作 者】
：
Huixian Han Yubin Wang Yibo Lei Bingbing Suo GaoHong Zhai Zhenyi Wen 
【机 构】
：
Department of Physics, Northwest University, Xi 'an 710069, P.R.China
【出 处】
：
International Conference on Theoretical and High Performance
【发表日期】
：
2013年4期
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　　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.
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