Generalized Energy-Based Fragmentation Approach for the Ground and Excited States of Large Systems

来源 :2016年理论与高性能计算化学国际会议(International Conference on Theoretical | 被引量 : 0次 | 上传用户:z344121483
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  We have extended the generalized energy-based fragmentation(GEBF)approach[1-2] to the explicitly-correlated F12 ground-state calculations and localized excited state calculations of large systems.The GEBF-F12 approach has been implemented at the coupled cluster singles and doubles with noniterative triples corrections [CCSD(T)-F12x](x=a,b)levels.[3] Our results for the relative energies of medium-and large-sized water clusters suggest that the approach could be used as a benchmark tool for various functionals of density function theory(DFT).
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