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guohui_Hao银虫 (小有名气)
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【求助】Dmol3 晶体分子进行红外光谱计算 已有1人参与
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Dmol3 晶体分子进行红外光谱计算，软件利用周期性方法无法得到偶极矩或其导数，文献中提到解决此问题的方法： Using the normal mode projections obtained from calculation of the hessian matrix, this method permits calculation of the dipole derivative required for estimation of the infrared intensities. The eigenvectors obtained from the normal mode calculation were used to displace the geometry of the molecule. The difference dipole moment (∂μ/∂Q) required for calculation of the infrared transition moment was calculated from the dipole moment in each geometry。 我计算得到了偶极矩和简正模式，不知道大家知不知道 怎么求导数 获得红外光谱强度？ 谢谢大家了！ 节日快乐！ [ Last edited by guohui_Hao on 2010-12-24 at 11:57 ] |
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2楼2011-03-31 17:43:33