Coupled-cluster studies of extensive green fluorescent protein models using the reduced virtual spac

来源 :The 15th ICQC International Congress of Quantum Chemistry(第1 | 被引量 : 0次 | 上传用户：wukuiyuxin66666

【摘要】

：

Accurate predictions of photoexcitation properties are a major challenge for modern methods of theoretical chemistry.We show here how approximate coupled-cluster singles and doubles(CC2) calculations

【作者】

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R.Send Carl-Mikael Suomivuori Ville R.I.Kaila Dage Sundholm

【机构】

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BASF SE,Quantum Chemistry Group,Ludwigshafen,Germany

【出处】

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

【发表日期】

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2015年5期

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Accurate predictions of photoexcitation properties are a major challenge for modern methods of theoretical chemistry.We show here how approximate coupled-cluster singles and doubles(CC2) calculations in combination with the reduced virtual space(RVS) approach can be employed in studies of excited states of large biomolecular systems.

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Coupled-cluster studies of extensive green fluorescent protein models using the reduced virtual spac

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