[adf-list] Adflist Digest,Vol 35,问题6

张金潇 JXZH在mail.ustc.edu.cn.
3月22日星期三09:26:29 CET 2017

Dear list:
Thank you so much for your reply. But I think want I want is not MBH, I tried and it didn't work. I also tried the MBH examples in the manual. The selected region is just a rigid part in MBH, it can still move and contribute to frequencies, the frequencies of the rigid part are nonzero.
Here is the problem, I want to calculate a π-π stacking dimer system, and freeze one molecule of the dimer. The frozen part should not allow to move and the frequencies should be zero. So what should I do to freeze one molecule of the dimer system and therefore the frozen part does not contribute to the total frequencies?

Best regards.

Jinxiao Zhang

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> 主题: ADFlist Digest, Vol 35, Issue 6
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> Today's Topics:
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>    1. Freeze partial atoms in frequency calculation (张金潇)
>    2. Re: Freeze partial atoms in frequency calculation (Fedor Goumans)
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> Message: 1
> Date: Mon, 20 Mar 2017 22:42:33 +0800 (GMT+08:00)
> From: 张金潇 < JXZH在mail.ustc.edu.cn. >
> To: adflist at scm.com
> Subject: [adf-list]冻结频率计算中的部分原子 
> Message-ID:
> 	<44137491.74768.15aec2b6c41.Coremail. JXZH在mail.ustc.edu.cn. >
> Content-Type: text/plain; charset="utf-8"
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> 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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> Message: 2
> Date: Mon, 20 Mar 2017 16:01:34 +0100
> From: Fedor Goumans <goumans at scm.com>
> To: adflist at scm.com
> Subject: Re: [adf-list]冻结频率计算中的部分原子 
> Message-ID: <9efc9129-fb92-c409-dbf0-52c8b77fe2a5 at scm.com>
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> 
> Dear Jinxiao Zhang,
> 
> I think what you are looking for is the 'Partial Hessian' option, which 
> you can find in the Details => Frequencies panel.
> You select the atoms you would want to calculate the Frequencies for and 
> click (+) next the 'Partial Hessian for'
> (Or first add all and deselect the ones you don't want).
> 
> Alternatively, you can use regions and freeze blocks with the Mobile 
> Block Hessian - this will give a better conditioned Hessian and should 
> give better frequencies than the Partial Hessian option.
> 
> See more info here:
> //www.tofoba.com/doc/ADF/Input/Frequencies.html#mobile-block-hessian-mbh
> 
> Hope this helps.
> 
> Best wishes,
> Fedor
> 
> On 3/20/2017 3:42 PM, 张金潇 wrote:
> >
> > 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
> >
> >
> >
> > _______________________________________________
> > ADFlist mailing list
> > ADFlist at scm.com
> > //lists.tofoba.com/mailman/listinfo/adflist
> 
> 
> -- 
> Dr. T. P. M. (Fedor) Goumans
> Business Developer
>  化学软件 & Materials
> Vrije Universiteit, FEW, Theoretical Chemistry
> De Boelelaan 1083
> 1081 HV Amsterdam, The Netherlands
> T +31 20 598 7625
> //www.scm.com
> //twitter.com/SCM_Amsterdam
> //www.linkedin.com/company/software-for-chemistry-&-materials
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