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5. LPNO-MkCCSD methodTowards multireference coupled cluster calculations of large molecules without sup

LPNO-MkCCSD methodTowards multireference coupled cluster calculations of large molecules without sup

来源 :The 15th ICQC International Congress of Quantum Chemistry(第1 | 被引量 : 0次 | 上传用户：plm0plm

【摘 要】

：

This poster reports the development and implementation of a local variant of Mukherjees state specific multireference coupled cluster method [1] based on the pa

【作 者】

：

O.Demel J.Pittner F.Neese 

【机 构】

：

J.HeyrovskyInstituteofPhysicalChemistryofASCR,Prague,CzechRepublicMaxPlanckInstituteofChemicalEnergy

【出 处】

：

The 15th ICQC International Congress of Quantum Chemistry(第1

【发表日期】

：

2015年6期

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This poster reports the development and implementation of a local variant of Mukherjees state specific multireference coupled cluster method [1] based on the pair natural orbital approach(LPNO-MkCC).

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