From chemistry-request@server.ccl.net Mon May 12 14:52:23 2003
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Message-ID: <00be01c318b3$2591f180$0203a8c0@goblin>
From: "Dmitry Rozmanov" <dima@xenon.spb.ru>
To: "CCL" <chemistry@ccl.net>
References: <008c01c3184c$56f56610$0203a8c0@goblin> <004701c318a7$c6e83e60$3e505882@pirx>
Subject: Re: CCL:ab initio with periodic conditions
Date: Mon, 12 May 2003 22:20:20 +0400
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Thank you for the suggestion. Actually I know about CPMD, but still have not
tried it. I have no access to unix computer, only to windows ones. And could
not compile CPMD under windows.

Though, I ran into AbInit code. Have you know anything about it? Is it
better or worse than CPMD? Is it the same thing as CPMD?

Regards.

    ---Dmitry.

----- Original Message -----
From: "Matthias Mohr" <Matthias.Mohr@man.ac.uk>
To: "Dmitry Rozmanov" <dima@xenon.spb.ru>
Sent: Monday, May 12, 2003 8:58 PM
Subject: Re: CCL:ab initio with periodic conditions


> Hi,
>
> I think the best choice for liquid water is the CPMD code of Parrinellos
> group (www.cpmd.org)
> Can be used for ab initio dynamics, but for stationary points as well.
> It does quite well for several "liquid-water-problems". See
> Laasonen, K.; Sprik, M.; Parrinello, M.; Car. R. J. Chem. Phys. 1993, 99,
> 9080.
>
> Tuckerman, M.; Laasonen, K.; Sprik, M.; Parrinello, M. J. Chem. Phys.
1995,
> 103, 150
>
>
> Regards, Matthias
>
>
>
> ----
> Dr Matthias Mohr
> Dept. of Chemistry
> University of Manchester
> Oxford Road
> M13 9PL Manchester, UK
> Matthias.Mohr@man.ac.uk
> http://www.ch.man.ac.uk/theory/mohr
>
>