[CPMD-list] Helium pseudopotential

[cpmd_37]

The X3LYP extended density functional for accurate descriptions of nonbond
interactions, spin states, and thermochemical properties, Xin Xu and William
A. Goddard, III, Proc Natl Acad Sci U S A. 2004 March 2; 101 (9): 2673–2677

Would work well for He-He interactions.  Unfortunately, it doesn't appear to
be supported in CPMD and I don't know how to implement it in the code ...


Jim


> -----Original Message-----
> From: cpmd-list-bounces at cpmd.org 
> [mailto:cpmd-list-bounces at cpmd.org] On Behalf Of Ari P Seitsonen
> Sent: Tuesday, November 02, 2004 10:57 AM
> To: Jiri Houska
> Cc: cpmd-list at cpmd.org
> Subject: Re: [CPMD-list] Helium pseudopotential
> 
> 
> Dear Jiri,
> 
>   It's easy to generate one e.g. with the package 'fhi9xpp', 
> however one should also consider whether BLYP is a good 
> functional if you need to describe He-He bonds; I don't know 
> what the latest wisdom there is, but I thought that BLYP 
> gives repulsive pair interactions.
> 
>   Hopefully this helps somewhat. If you don't find anything 
> else I can generate one pseudo, but it's really very easy 
> with 'fhi9xpp'.
> 
>     Greetings,
> 
>        apsi
> 
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=
> *=-=*=-=*=-=*=-
>  Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / 
> http://www.iki.fi/~apsi/
>  Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 
> 09 35      
>  Anschrift: Physikalisch Chemisches Institut (PCI), 
> Universität Zürich (UniZh)
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>  Address:   Schweiz / Svizzera / Suisse / Svizra / Switzerland
> 
> On Tue, 2 Nov 2004, Jiri Houska wrote:
> 
> > Hi all cpmd users,
> > please does anybody have (or know about) some 
> pseudopotential(s) for 
> > helium, if they exist? I want to inject some helium atoms into 
> > Si/B/C/N sample simulated previously using SG_BLYP 
> pseudopotentials, 
> > but I will consider also other kinds of pseudopotentials.
> > Thanks a lot
> > 
> > Jiri Houska
> > (now at)
> > School of Physics
> > University of Sydney
> > 
> > 
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