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Multistate Complete-Active-Space Second-Order Perturbation Theory Based on Density Matrix Renormalization Group Reference States 期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 卷号: 13, 期号: 10, 页码: 4829-4840
Authors:  Yanai, T;  Saitow, M;  Xiong, XG;  Chalupsky, J;  Kurashige, Y;  Guo, S;  Sharma, S
View  |  Adobe PDF(2268Kb)  |  Favorite  |  View/Download:150/23  |  Submit date:2018/08/30
Initio Quantum-chemistry  Gaussian-basis Sets  Wave-functions  Excited-states  Unitary-invariant  Energy Gradients  Size-consistent  Product States  Level Shift  Atoms Li  
On the gold-ligand covalency in linear [AuX2](-) complexes 期刊论文
DALTON TRANSACTIONS, 2015, 卷号: 44, 期号: 12, 页码: 5535—5546
Authors:  Xiong, XG;  Wang, YL;  Xu, CQ;  Qiu, YH;  Wang, LS;  Li, J
View  |  Adobe PDF(2174Kb)  |  Favorite  |  View/Download:114/30  |  Submit date:2015/12/09
Correlated Molecular Calculations  Coupled-cluster Calculations  Order Regular Approximation  Natural Resonance Theory  Consistent Basis-sets  Convergent Basis-sets  Gaussian-basis Sets  Theoretical Chemistry  Electronic-structure  Superheavy Elements