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  5. Investigation of molecular properties in excited electronic state for large systems within TDDFT/MM

Investigation of molecular properties in excited electronic state for large systems within TDDFT/MM

来源 :The 15th ICQC International Congress of Quantum Chemistry(第1 | 被引量 : 0次 | 上传用户：tongjingjj
【摘 要】
：
We extend our previous works on analytical excited-state energy Hessian [1] [2] within the framework of time-dependent density functional theory(TDDFT) to couple with molecular mechanics(MM).
【作 者】
：
Q.Zeng W.Z.Liang 
【机 构】
：
Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry,Xiamen University,Xiamen
【出 处】
：
The 15th ICQC International Congress of Quantum Chemistry(第1
【发表日期】
：
2015年5期
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We extend our previous works on analytical excited-state energy Hessian [1] [2] within the framework of time-dependent density functional theory(TDDFT) to couple with molecular mechanics(MM).
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