[adf-list]符合子之间的相对能量

Fedor Goumans. 在Scm.com的Goumans
星期二1月5日09:39:11 CET 2021

Dear Joongham,

The relative energies of the two conformers can just be read off by 
comparing the bond energies from your log or out file.
For all cases the bond energies are calculated with respect to the 
fragments (spherically averaged atoms by default).

So for conformers, the reference energies are the same (sum of the 
atomic energies) and the relative energy between the conformers is the 
same as the difference between the bond energy.

See also:

//www.tofoba.com/doc/AMS/Tasks/Bond_Energy.html

//www.tofoba.com/faq/adf-faq/#where-can-i-find-the-total-energy-in-the-output

Hope this helps!

Kind regards,

Fedor

On 02/01/2021 15:32, 김중한 wrote:
>
> Dear ADF users
>
>
> I’m beginner of the ADF program.
> How can I calculate the relative energies among conformers?
> For example, if I calculate the metal clusters, M4 (M=transition metal),
> there are conformers, D3h and D4h structures.
> How can I calculate the relative energy between D3h and D4h?
>
> I knew that the ADF did not provide the absolute energy, but is it 
> possible to calculate the relative energy?
>
> Thank you in advance.
>
> Best regards,
>
>
>
>
> --
> Joonghan Kim, Ph. D.
> ----------------------------------------------------------------------------------------------
> Associate Professor
> Department of Chemistry
> The Catholic University of Korea
> Bucheon, Gyunggi-do 420-743, Korea
> (Tel)+82-2-2164-4338
> (Fax)+82-2-2164-4764
> (E-mail)joonghankim at catholic.ac.kr 
> <mailto:joonghankim at catholic.ac.kr>, quantum99 at gmail.com 
> <mailto:quantum99 at gmail.com>
> ----------------------------------------------------------------------------------------------
>
>
>
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-- 
Dr. T. P. M. (Fedor) Goumans
Chief Customer Officer
 化学软件 & Materials BV
De Boelelaan 1083
1081 HV Amsterdam, The Netherlands

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