[adf-list] Adflist Digest,第39卷,问题5

Marcel Swart. Marcel.Swart在Udg.edu.
星期六7月29日12:11:54 Cest 2017

I would do a TS-search with QUILD instead:
//www.tofoba.com/doc/Quild/index.html
which works as a charm if you already have a good guess for the TS:
//www.tofoba.com/doc/Quild/Improved_geometry_optimization.html#

Marcel

> On 29 Jul 2017, at 12:00, adflist-request at scm.com wrote:
> 
> Message: 1
> Date: Fri, 28 Jul 2017 07:54:50 +0000
> From: "Heijmans, K." <k.heijmans at tue.nl <mailto:k.heijmans at tue.nl>>
> To: "adflist at scm.com <mailto:adflist at scm.com>" <adflist at scm.com <mailto:adflist at scm.com>>
> Subject:  [ADF列表]过渡状态NEB 
> Message-ID:
> 	<47CCDA3DFC35AB42B226C9E6DA4BD817DB2216 at xserver30b.campus.tue.nl <mailto:47CCDA3DFC35AB42B226C9E6DA4BD817DB2216 at xserver30b.campus.tue.nl>>
> Content-Type: text/plain; charset="utf-8"
> 
> Dear SCM community,
> 
> I wonder if it is possible to do a Transition State NEB computation via ADF with more than 300 iterations? Because my structures aren't converged before it reaches the 300 iterations.
> 
> Kind regards,
> Koen


_____________________________________
Prof. Dr. Marcel Swart, FRSC FYAE

ICREA Research Professor at
Institut de Química Computacional i Catàlisi (IQCC)
Univ. Girona (Spain)

Chair Young Academy of Europe
Director IQCC
Chair COST Action CM1305 (ECOSTBio)
Organizer Girona Seminar 2018

web
http://www.marcelswart.eu
vCard
addressbook://www.marcelswart.eu/MSwart.vcf






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