[adf-list] yatictical频官不支持的混合XC B3Lyp

Belkhiri,Lotfi. lotfi.belkhiri在umc.edu.dz
Mon 2月12日19:22:24 CET 2018

Thank you Erik for your prompt help. I'll send you the log of troubleshoot
as soon as possible.
Regards
Lotfi

Le 12 févr. 2018 10:47, "Erik van Lenthe" <vanlenthe at scm.com> a écrit :

> Dear Pr. Lotfi Belkhiri,
>
> To implement analytical frequencies with hybrid functionals is on the wish
> list (TODO list) for ADF. However, this is a far from trivial task.
> It should be possible to display numerical frequencies with ADF. If you
> find problems could you send an input and output of an example that gives
> such problems to support at scm.com ?
>
> Best regards,
> Erik van Lenthe
> SCM
>
> You wrote
>
> Dear ADF users,
>
> I am trying to compute analytical frequencies using the hybrid XC B3LYP
> functional; However, it seems that in ADF2017, isn't actually possible.
> Furthermore, the numerical frequencies could not displayed by GUI?
>
> Does ADF in future release will allow such anal+hybrid computations?
>
> Thank you in advance
>
>
> Best regards,
>
> Pr. Lotfi Belkhiri
> Département de Chimie - Faculté des sciences exactes
> Université Frères Mentouri - Constantine 1 (UFMC)
> Mob. +213 781 088 541
>
>
>
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