[adf-list]关键字依赖

斯坦van Gisbergen. Scm.com的Vangisbergen
星期五2014年5月9日11:43:38

Dear Karine, 

There may be nothing to remove, according to your selected dependency criterion, in which case nothing changes. 

Best regards,
Stan 

On 09 May 2014, at 11:18, Karine Costuas <karine.costuas at univ-rennes1.fr> wrote:

> Dear Erik,
> 
> In the case I am interested in, I have a large basis set and GGA functional (PW91). I suppose it's not automatically switch on in that case?
> 
> Regards,
> 
> Karine
> 
> Le 9 May 2014 à 11:07, Erik van Lenthe (support at scm.com) a écrit :
> 
>> Dear Karine Costuas,
>> 
>> The DEPENDENCY key is automatically switched on in the case of a Hartree-Fock or a (meta-)hybrid potential,
>> see also http://www.tofoba.com/Doc/Doc2013/ADF/ADFUsersGuide/page74.html
>> 
>> Best regards,
>> Erik van Lenthe
>> SCM
>> 
>> You wrote:
>>> Dear all,
>>> 
>>> I try deseparatly to use the keyword dependency whatever system is considered (adf2013d). Unfortunatly, my outputs look exactly the same with or without the keyword (same warnings if effectively there is a dependency). I was wondering if it is just a question of "display" in the ouput, or, effectively if that it is not considered in the calculations. 
>>> 
>>> Thank you for your help, 
>>> 
>>> Karine
>>> 
>>> Karine Costuas
>>> CNRS researcher
>>> Institut des Sciences chimiques de Rennes
>>> UMR 6226 CNRS - Université de Rennes 1 (France)
>>> kcostuas at univ-rennes1.fr
>>> Tel. +33 (0)2 23 23 69 73
>>> http://www.scienceschimiques.univ-rennes1.fr/en/home/teams/cti/
>>> 
>>> 
>>> 
>>> 
>>> 
>>> 
>>> 
>>> _______________________________________________
>>> ADFlist mailing list
>>> ADFlist at scm.com
>>> http://lists.tofoba.com/mailman/listinfo/adflist
>> 
>> _______________________________________________
>> ADFlist mailing list
>> ADFlist at scm.com
>> http://lists.tofoba.com/mailman/listinfo/adflist
> 
> Karine Costuas
> CNRS researcher
> Institut des Sciences chimiques de Rennes
> UMR 6226 CNRS - Université de Rennes 1 (France)
> kcostuas at univ-rennes1.fr
> Tel. +33 (0)2 23 23 69 73
> http://www.scienceschimiques.univ-rennes1.fr/en/home/teams/cti/
> 
> 
> 
> 
> 
> _______________________________________________
> ADFlist mailing list
> ADFlist at scm.com
> http://lists.tofoba.com/mailman/listinfo/adflist

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <//lists.tofoba.com/pipermail/adflist/attachments/20140509/3d5adfe9/attachment-0001.html>


有关Adflist邮件列表的更多信息