[ADF列表] Adflist Digest,Vol 40,第1卷

Marcel Swart. Marcel.Swart在Udg.edu.
8月15日12:05:29 Cest 2017

Probably you mean that the SCF is not converging?

At my website you can find some of my personal recommendations:
http://www.marcelswart.eu/useful.html#FAQadf <http://www.marcelswart.eu/useful.html#FAQadf>

Marcel

> On 15 Aug 2017, at 12:00, adflist-request at scm.com wrote:
> 
> Date: Tue, 15 Aug 2017 09:58:41 +0500
> From: Arslan Ullah <ullaharslan at gmail.com <mailto:ullaharslan at gmail.com>>
> To: ADF discussion list <adflist at scm.com <mailto:adflist at scm.com>>
> Subject:  [adf-list]单点不收敛 
> Message-ID:
> 	<CAH41=jmr5qajZj5Uq0c9w8m=A6NHs_rToEpQSA13PBG-4qjP-w at mail.gmail.com <mailto:CAH41=jmr5qajZj5Uq0c9w8m=A6NHs_rToEpQSA13PBG-4qjP-w at mail.gmail.com>>
> Content-Type: text/plain; charset="utf-8"
> 
> Hell Every one
> can any one tell what could be the reason if the Geometry optimization of
> my calculation has been converged but single point is not converging? what
> could be the reason behind this ?
> 
> -- 
> Kind Regards
> 
> Arslan Ullah
> M Phill Researcher
> University of Gujrat


_____________________________________
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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