adf:nmr-openshell
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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：
Scalar方法计算开壳层NMR化学位移
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：
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：
ADFjobs窗口选中任务，之后点击Job >run提交任务，或将*.run文件提交到服务器上运行。不能使用ADFinput > File >run提交，因为这样会覆盖掉刚刚加入的ALLINONE关键词。
结果查看
在logfile中列出了每个原子总的化学位移（）：
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：
################################################################################ ******************************************************************************** **** N U C L E U S : H(8) ADF-GUI atom: H(8) Internal NMR numbering of atoms: H(8) NBO: we are working with a Cartesian (6d/10f) basis ================================================================================ === PARAMAGNETIC NMR SHIELDING TENSORS (ppm) === paramagnetic b^(1) tensor === paramagnetic u^(1) tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 39.451 -0.000 -0.000 0.000 0.000 0.000 -0.000 -17.054 12.644 0.000 0.000 0.000 -0.000 12.644 -4.178 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 6.073 === paramagnetic s^(1) tensor === paramagnetic gauge tensor ----------------------------------- ----------------------------------- -23.435 0.000 -0.000 -15.511 0.000 -0.000 0.000 0.397 -1.827 0.000 0.000 0.000 -0.000 -1.827 -0.540 -0.000 0.000 0.000 ----------------------------------- ----------------------------------- isotropic = -7.859 isotropic = -5.170 *********************************** CARTESIAN AXIS REPRESENTATION ==== total paramagnetic tensor ----------------------------------- 0.506 -0.000 -0.000 -0.000 -16.656 10.817 -0.000 10.817 -4.718 ----------------------------------- isotropic = -6.956 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: -23.042 0.506 1.668 ==== Principal Axis System: -0.000 1.000 -0.000 -0.861 0.000 0.508 0.508 0.000 0.861 ----------------------------------- ================================================================================ === DIAMAGNETIC NMR SHIELDING TENSORS (ppm) === diamagnetic core tensor === diamagnetic valence tensor ----------------------------------- ----------------------------------- 0.000 0.000 0.000 20.573 0.000 -0.000 0.000 0.000 0.000 0.000 41.131 -9.103 0.000 0.000 0.000 -0.000 -9.103 30.421 ----------------------------------- ----------------------------------- isotropic = 0.000 isotropic = 30.708 *********************************** CARTESIAN AXIS REPRESENTATION ==== total diamagnetic tensor ----------------------------------- 20.573 0.000 -0.000 0.000 41.131 -9.103 -0.000 -9.103 30.421 ----------------------------------- isotropic = 30.708 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 20.573 25.214 46.337 ==== Principal Axis System: 1.000 0.000 -0.000 -0.000 0.496 -0.868 0.000 0.868 0.496 ----------------------------------- ================================================================================ === TOTAL NMR SHIELDING TENSOR (ppm) *********************************** CARTESIAN AXIS REPRESENTATION ==== total shielding tensor ----------------------------------- 21.079 -0.000 -0.000 -0.000 24.475 1.714 -0.000 1.714 25.703 ----------------------------------- isotropic = 23.752 *********************************** ----------------------------------- PRINCIPAL AXIS REPRESENTATION ==== Principal components: 21.079 23.268 26.909 ==== Principal Axis System: 1.000 0.000 -0.000 0.000 -0.818 0.576 0.000 0.576 0.818 -----------------------------------
adf/nmr-openshell.1473302419.txt.gz · 最后更改: 2016/09/08 10:40 由 liu.jun