[adf-list] eda - 不受限制

Greyling,BP,MNR <[email protected]> BPG在Sun.ac.za
星期二14 15:54:45 Cest 2016

Good Day Mariusz


The advice is much appreciated. I will apply it duly.


Kind Regards,

BPG


________________________________
From: ADFlist <adflist-bounces at scm.com> on behalf of mitoraj <mitoraj at chemia.uj.edu.pl>
Sent: Tuesday, June 14, 2016 2:49:13 PM
To: adflist at scm.com
Subject: Re:  [adf-list] eda  - 不受限制 

Dear BP GREYLING,

such configuration is possible - however, you must
run restricted calculations for the region 2 and then
take care of the right spin; below you can
find example of methyl radical fragment in EDA calculations:

//www.tofoba.com/documentation/ADF/Examples/CH3_CH3_etsnocv/

very best greetings,

Mariusz






W dniu 2016-06-14 12:59, Greyling, BP, Mnr < BPG在Sun.ac.za > napisaÅ‚(a):
> Good day All.
>
>  I am quite interested in employing a EDA analysis on a non-covalent
> interacting fragment.
>
> The real issue is one of the constituent fragments is a radical
> cation, the other a redox-neutral fragment of the same geometry.
>
> The configuration of input files are as follows:
>
> main - Charge +1, Spin-Polarisation +1, Unrestricted
>
> region 1 - Charge +1, Spin-Polarisation +1, Unrestricted
>
> region 2 - Charge 0, Spin-Polarisation 0, Restricted
>
> It seems this is an impossible configuration.
>
> Should pEDA iron-out the problem, and if so, is this option available
> with pure KS-ADF ?
>
> Kind Regards,
>
> BP GREYLING
>
> Universiteit || Stellenbosch || University
>  Departement Department
>  Analitiese Chemie || Analytical Chemistry

--
dr Mariusz Mitoraj
Department of Theoretical Chemistry
Faculty of Chemistry, Jagiellonian University
30-060 Krakow, Ingardena 3
Poland
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