[ADF列表] Adflist Digest,Vol 81,问题3

Marcel Swart(Gmail) Marcel.Swart在Gmail.com
3月16日10:07:25 CET 2021

Dear Lotfi,

if you have access to the 2019 version, you could use QUILD for it.
See for a working input:
//www.marcelswart.eu/teaching/workshop21/coordinates/Fe2S2_sf.run <//www.marcelswart.eu/teaching/workshop21/coordinates/Fe2S2_sf.run>
Additional benefit: you can do geometry optimization as well.

MS

> On 16 Mar 2021, at 09:20, adflist-request at scm.com wrote:
> 
> Dear ADF user,
> 
> I'm performing a single point job for HS (High Spin) state for open shell
> species and trying to get the BS (broken symmetry) spin state using the
> spinflip recipe.
> 
> I used to carry out such calcs using the previous ADF2019.302 more easily.
> 
> According to the AMS2020 web page: all steps have been done, i.e.:
> *1.* Panel bar *Model → Restart*
> *2.* Click folder icon in front of the *Engine restart* field,
> *3.* Select the *Fe_HS.results/adf.rkf* file
> 
> but the BS script file considered neither the zero spin polarization,
> neither the spin-flip option, and the BS job led to the same HS result.
> 
> You can find joined to this msg, the HS/BS files...
> 
> Thank you in advance.
> 
> Lotfi
> 
> 
> Pr. Lotfi Belkhiri
> Head of Theoretical & Computational Research Group.
> Département de Chimie - LPMS - Faculté des sciences exactes
> Université Frères Mentouri - Constantine 1 (UFMC)


Marcel Swart
ICREA Research Professor at University of Girona
Director of Institut de Química Computacional i Catàlisi

Univ. Girona, Campus Montilivi (Ciències)
c/ M.A. Capmany 69
17003 Girona, Spain

www.marcelswart.eu <http://www.marcelswart.eu/>
 Marcel.Swart在Gmail.com  <mailto: Marcel.Swart在Gmail.com >

vCard
addressbook://www.marcelswart.eu/MSwart.vcf <addressbook://www.marcelswart.eu/MSwart.vcf>
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