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dc.contributor.authorLiu, Jiezh_CN
dc.contributor.authorLiang, WanZhenzh_CN
dc.contributor.author刘婕zh_CN
dc.contributor.author梁万珍zh_CN
dc.date.accessioned2015-07-22T03:20:11Z
dc.date.available2015-07-22T03:20:11Z
dc.date.issued2013-Jan 14zh_CN
dc.identifier.citationJOURNAL OF CHEMICAL PHYSICS, 2013,138(2)zh_CN
dc.identifier.otherWOS:000313642500007zh_CN
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/88677
dc.descriptionNational Science Foundation of China (NSFC) [20833003, 21073168, 21290193]; National Basic Research Program of China [2011CB808501]zh_CN
dc.description.abstractThis work extends our previous works [J. Liu and W. Z. Liang, J. Chem. Phys. 135, 014113 (2011); J. Liu and W. Z. Liang, J. Chem. Phys. 135, 184111 (2011)] on analytical excited-state Hessian within the framework of time-dependent density functional theory (TDDFT) to couple with a conductor-like polarizable continuum model (CPCM). The formalism, implementation, and application of analytical first and second energy derivatives of TDDFT/CPCM excited state with respect to the nuclear and electric perturbations are presented. Their performances are demonstrated by the calculations of excitation energies, excited-state geometries, and harmonic vibrational frequencies for a number of benchmark systems. The calculated results are in good agreement with the corresponding experimental data or other theoretical calculations, indicating the reliability of the current computer implementation of the developed algorithms. Then we made some preliminary applications to calculate the resonant Raman spectrum of 4-hydroxybenzylidene-2,3-dimethyl-imidazolinone in ethanol solution and the infrared spectra of ground and excited states of 9-fluorenone in methanol solution. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4773397]zh_CN
dc.language.isoen_USzh_CN
dc.publisherAMER INST PHYSICSzh_CN
dc.source.urihttp://dx.doi.org/10.1063/1.4773397zh_CN
dc.subjectTAMM-DANCOFF APPROXIMATIONzh_CN
dc.subjectGREEN FLUORESCENT PROTEINzh_CN
dc.subjectANISOTROPIC DIELECTRICSzh_CN
dc.subjectSOLVATION MODELSzh_CN
dc.subjectINFRARED-SPECTRAzh_CN
dc.subjectSOLVENTzh_CN
dc.subjectIMPLEMENTATIONzh_CN
dc.subjectEQUATIONSzh_CN
dc.subjectFLUORENONEzh_CN
dc.subjectGRADIENTSzh_CN
dc.titleAnalytical second derivatives of excited-state energy within the time-dependent density functional theory coupled with a conductor-like polarizable continuum modelzh_CN
dc.typeArticlezh_CN


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