[ADF-LIST] Hybrid XC B3LYP not supported by analytical frequencies

Erik van Lenthe vanlenthe at scm.com
Mon Feb 12 10:44:12 CET 2018

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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> ADFlist mailing list
> ADFlist at scm.com
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