[adf-list]关键字依赖

卡琳斯特努拉斯 karine.costuas在Univ -rennes1.fr.
星期五2014年5月9日11:18:58

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
>
> _______________________________________________
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 卡琳斯特努拉斯 
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/





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