[adf-list]冻结频率计算中的部分原子

张金潇 JXZH在mail.ustc.edu.cn.
Mon Mar Mar 20 15:42:33 CET 2017

Dear list;

    I am doing frequency calculation with ADF-GUI and I want to freeze some atoms of the molecule and study the frequencies of the rest atoms.

    I tried to freeze the atoms on ADF-GUI like this: Model------Geometry Constraints and Scan------freeze selected atoms,but I failed and I could still find the nonzero frequencies of the frozen atoms which I hope to be zero. Also, I tried Regions and Fragments, it didn’t work. I could not find anything about it in the manual, either.

    So how can I freeze selected atoms and get the frequencies of the rest atoms?

    Best regard!
   

    Jinxiao Zhang

Department of Chemical Physics

University of Science and Technology of China
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