From owner-chemistry*- at -*ccl.net Sun Nov 22 14:47:01 2009
From: "Andrey Bliznyuk aab900 .. gmail.com" <owner-chemistry .. server.ccl.net>
To: CCL
Subject: CCL: Which program to optimize the crystal structure of transition metal complex?
Message-Id: <-40754-091122054004-7601-O9+p9lcyjwp4GuSk7vJ/XA .. server.ccl.net>
X-Original-From: Andrey Bliznyuk <aab900- -gmail.com>
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Date: Sun, 22 Nov 2009 20:31:20 +1100
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Sent to CCL by: Andrey Bliznyuk [aab900::gmail.com]
Hi,

>> What I am looking for is a program being able to optimize the *crystal
>> structure* (solid state), not only a single molecule in vacuo (I know
>> that Turbomole and Orca master in it...).=A0=A0In the other words: I wou=
ld
>> like to optimize the molecules in the crystal and the parameters of
>> the unit cell, simultaneously. I don't think these features are really
>> implemented in Turbomole or Orca (or maybe I am wrong?)
>>
>> My question is still open for your suggestions!

There are so many of them: Plane wave: Castep, Vasp, Onetep, CPMD
Atomic basis set: Siesta and I am sure there are something else I don't rec=
all.

Best wishes,

Andrey