这里会显示出您选择的修订版和当前版本之间的差别。
两侧同时换到之前的修订记录前一修订版后一修订版 | 前一修订版上一修订版两侧同时换到之后的修订记录 | ||
adf:nmr-openshell [2016/09/08 10:31] – [如何计算开壳层体系的NMR化学位移(待完善)] liu.jun | adf:nmr-openshell [2018/04/08 21:11] – [如何使用相对论方法计算开壳层体系NMR化学位移(顺磁、逆磁)] liu.jun | ||
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- | ======如何计算开壳层体系的NMR化学位移(待完善)====== | + | ======如何使用相对论方法计算开壳层体系NMR化学位移(顺磁、逆磁)====== |
+ | =====必读===== | ||
+ | 推荐参数,参考[[adf: | ||
- | 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: | + | 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。 |
+ | 注意:ADF计算得到的数据,需要先用计算得到的氢谱或碳谱位移与实验对照,得到平移量,用该平移量来校正所有其他元素、原子的化学位移数据。 | ||
+ | 以下使用ADF2016进行演示: | ||
- | =====Scalar方法计算开壳层NMR化学位移===== | + | =====参数设置===== |
- | + | ||
- | ====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: | + | |
{{ : | {{ : | ||
+ | |||
+ | {{ : | ||
+ | |||
+ | 上图中,Shieding for all如果勾选的话,比如勾选H atoms的话,所有H原子的NMR shielding都会被计算,C、P类似。NMR shielding for atoms,则是在左边窗口,选择关心的原子之后,点击加号,则会计算选中的原子。 | ||
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: | 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: | ||
行 18: | 行 23: | ||
ADFjobs窗口选中任务,之后点击Job > | ADFjobs窗口选中任务,之后点击Job > | ||
- | ==== 结果查看==== | + | ===== 结果查看===== |
+ | 在logfile中列出了每个原子总的化学位移: | ||
+ | {{ : | ||
+ | |||
+ | 点击SCM LOGO > Spectra,显示NMR的强度: | ||
+ | |||
+ | {{ : | ||
+ | |||
+ | 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: | ||
+ | |||
+ | <code bash> | ||
+ | ################################################################################ | ||
+ | ******************************************************************************** | ||
+ | **** N U C L E U S : H(8) | ||
+ | |||
+ | | ||
+ | | ||
+ | |||
+ | NBO: we are working with a Cartesian (6d/10f) basis | ||
+ | |||
+ | ================================================================================ | ||
+ | |||
+ | |||
+ | === PARAMAGNETIC NMR SHIELDING TENSORS (ppm) | ||
+ | |||
+ | === | ||
+ | ----------------------------------- | ||
+ | | ||
+ | | ||
+ | | ||
+ | ----------------------------------- | ||
+ | isotropic = 0.000 isotropic = 6.073 | ||
+ | |||
+ | === | ||
+ | ----------------------------------- | ||
+ | | ||
+ | | ||
+ | -0.000 | ||
+ | ----------------------------------- | ||
+ | isotropic = | ||
+ | |||
+ | *********************************** | ||
+ | CARTESIAN AXIS REPRESENTATION | ||
+ | |||
+ | ==== total paramagnetic tensor | ||
+ | ----------------------------------- | ||
+ | | ||
+ | -0.000 | ||
+ | -0.000 | ||
+ | ----------------------------------- | ||
+ | isotropic = | ||
+ | |||
+ | *********************************** | ||
+ | ----------------------------------- | ||
+ | PRINCIPAL AXIS REPRESENTATION | ||
+ | |||
+ | ==== Principal components: | ||
+ | |||
+ | | ||
+ | |||
+ | ==== Principal Axis System: | ||
+ | |||
+ | -0.000 | ||
+ | -0.861 | ||
+ | | ||
+ | ----------------------------------- | ||
+ | |||
+ | ================================================================================ | ||
+ | |||
+ | |||
+ | === DIAMAGNETIC NMR SHIELDING TENSORS (ppm) | ||
+ | |||
+ | === | ||
+ | ----------------------------------- | ||
+ | | ||
+ | | ||
+ | | ||
+ | ----------------------------------- | ||
+ | isotropic = 0.000 isotropic = | ||
+ | |||
+ | *********************************** | ||
+ | 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 | ||
+ | |||
+ | ==== total shielding tensor | ||
+ | ----------------------------------- | ||
+ | 21.079 | ||
+ | -0.000 | ||
+ | -0.000 | ||
+ | ----------------------------------- | ||
+ | isotropic = | ||
+ | |||
+ | *********************************** | ||
+ | ----------------------------------- | ||
+ | PRINCIPAL AXIS REPRESENTATION | ||
+ | |||
+ | ==== Principal components: | ||
+ | |||
+ | 21.079 | ||
+ | |||
+ | ==== Principal Axis System: | ||
+ | | ||
+ | | ||
+ | | ||
+ | ----------------------------------- | ||
+ | </ |