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adf:nmr-openshell [2016/09/08 10:40] – [如何计算开壳层体系的NMR化学位移] liu.jun | adf:nmr-openshell [2020/11/20 10:30] (当前版本) – 移除 liu.jun | ||
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- | ======如何计算开壳层体系的NMR化学位移(含顺磁、逆磁)====== | ||
- | 对开壳层体系的NMR化学位移计算,ADF2013及其之前的版本,得到的结果对度规不变性,略有损害(非常微小),ADF新版本修正了度规不变性。以下使用ADF2016进行演示: | ||
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- | =====Scalar方法计算开壳层NMR化学位移===== | ||
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- | ====参数设置==== | ||
- | 与Spin-Orbit非常类似,差别:Spin Polarization、Unrestricted需要正确设置,Relativity设置为Scalar,Symmetry使用默认Auto即可: | ||
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- | {{ : | ||
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- | 保存任务,之后,修改*.run文件。即,增加一行ALLINONE,在nmr输入文件中,如下图所示: | ||
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- | {{ : | ||
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- | ADFjobs窗口选中任务,之后点击Job > | ||
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- | ==== 结果查看==== | ||
- | 在logfile中列出了每个原子总的化学位移(): | ||
- | {{ : | ||
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- | 点击SCM LOGO > Output > Other Properties > NMR Shielding (NMR Program),显示出每个原子(如下图中H(8))中的顺磁项、逆磁项、总和: | ||
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- | <code bash> | ||
- | ################################################################################ | ||
- | ******************************************************************************** | ||
- | **** N U C L E U S : H(8) | ||
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- | | ||
- | | ||
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- | NBO: we are working with a Cartesian (6d/10f) basis | ||
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- | ================================================================================ | ||
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- | |||
- | === PARAMAGNETIC NMR SHIELDING TENSORS (ppm) | ||
- | |||
- | === | ||
- | ----------------------------------- | ||
- | | ||
- | | ||
- | | ||
- | ----------------------------------- | ||
- | isotropic = 0.000 isotropic = 6.073 | ||
- | |||
- | === | ||
- | ----------------------------------- | ||
- | | ||
- | | ||
- | -0.000 | ||
- | ----------------------------------- | ||
- | isotropic = | ||
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- | *********************************** | ||
- | CARTESIAN AXIS REPRESENTATION | ||
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- | ==== total paramagnetic tensor | ||
- | ----------------------------------- | ||
- | | ||
- | -0.000 | ||
- | -0.000 | ||
- | ----------------------------------- | ||
- | isotropic = | ||
- | |||
- | *********************************** | ||
- | ----------------------------------- | ||
- | PRINCIPAL AXIS REPRESENTATION | ||
- | |||
- | ==== Principal components: | ||
- | |||
- | | ||
- | |||
- | ==== Principal Axis System: | ||
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- | -0.000 | ||
- | -0.861 | ||
- | | ||
- | ----------------------------------- | ||
- | |||
- | ================================================================================ | ||
- | |||
- | |||
- | === DIAMAGNETIC NMR SHIELDING TENSORS (ppm) | ||
- | |||
- | === | ||
- | ----------------------------------- | ||
- | | ||
- | | ||
- | | ||
- | ----------------------------------- | ||
- | isotropic = 0.000 isotropic = | ||
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- | *********************************** | ||
- | CARTESIAN AXIS REPRESENTATION | ||
- | |||
- | ==== total diamagnetic tensor | ||
- | ----------------------------------- | ||
- | 20.573 | ||
- | | ||
- | -0.000 | ||
- | ----------------------------------- | ||
- | isotropic = | ||
- | |||
- | *********************************** | ||
- | ----------------------------------- | ||
- | PRINCIPAL AXIS REPRESENTATION | ||
- | |||
- | ==== Principal components: | ||
- | |||
- | 20.573 | ||
- | |||
- | ==== Principal Axis System: | ||
- | |||
- | | ||
- | -0.000 | ||
- | | ||
- | ----------------------------------- | ||
- | |||
- | ================================================================================ | ||
- | |||
- | |||
- | === TOTAL NMR SHIELDING TENSOR (ppm) | ||
- | |||
- | *********************************** | ||
- | CARTESIAN AXIS REPRESENTATION | ||
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- | ==== total shielding tensor | ||
- | ----------------------------------- | ||
- | 21.079 | ||
- | -0.000 | ||
- | -0.000 | ||
- | ----------------------------------- | ||
- | isotropic = | ||
- | |||
- | *********************************** | ||
- | ----------------------------------- | ||
- | PRINCIPAL AXIS REPRESENTATION | ||
- | |||
- | ==== Principal components: | ||
- | |||
- | 21.079 | ||
- | |||
- | ==== Principal Axis System: | ||
- | |||
- | | ||
- | | ||
- | | ||
- | ----------------------------------- | ||
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- | </ |