Excited-state Energy Gradient and Hessian within the Framework of TDDFTMM and QMMMpolImplementations

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户：dragon121212

【摘要】

：

We have extended our previous works on analytic excited-state energy gradient and Hessian within the framework of time-dependent density functional theory(TDDFT

【作者】

：

Wan Zhen Liang

【机构】

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DepartmentofChemistry,XiamenUniversity,Xiamen,P.R.China

【出处】

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第十三届全国量子化学会议

【发表日期】

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2017年6期

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We have extended our previous works on analytic excited-state energy gradient and Hessian within the framework of time-dependent density functional theory(TDDFT) to account for the molecular condensed environments by coupling TDDFT with polarizable or non-polarizable molecular mechanics(MMpol or MM).

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Excited-state Energy Gradient and Hessian within the Framework of TDDFTMM and QMMMpolImplementations

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