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5. Benchmark relative energies for large water clusters with the generalized energy-based fragmentation

Benchmark relative energies for large water clusters with the generalized energy-based fragmentation

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户：wanghn019

【摘 要】

：

　　The generalized energy-based fragmentation(GEBF)method has been applied to investigate relative energies of large water clusters(H2O)n(n=32,64)with the coup

【作 者】

：

DandanYuan[1]YunzhiLi[1]ZhigangNi[1]PeterPulay[2]WeiLi[1]ShuhuaLi[1] 

【机 构】

：

School of Chemistry and Chemical Engineering,Key Laboratory of Mesoscopic Chemistry of Ministry of E

【出 处】

：

第十三届全国量子化学会议

【发表日期】

：

2017年期

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论文部分内容阅读

　　The generalized energy-based fragmentation(GEBF)method has been applied to investigate relative energies of large water clusters(H2O)n(n=32,64)with the coupled-cluster singles and doubles with noniterative triple excitations(CCSD(T))and second-order M(o)ller-Plesset perturbation theory(MP2)at the complete basis set(CBS)limit.

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