From owner-chemistry@ccl.net Wed Jun 18 07:12:00 2008
From: "Alcides Simao alsimao{=}gmail.com" <owner-chemistry+*+server.ccl.net>
To: CCL
Subject: CCL: PESscan
Message-Id: <-37174-080618062512-4504-1TX1ljP7QbCSnUe4f9MR0w+*+server.ccl.net>
X-Original-From: "Alcides Simao" <alsimao(_)gmail.com>
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Date: Wed, 18 Jun 2008 11:25:00 +0100
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Sent to CCL by: "Alcides Simao" [alsimao[-]gmail.com]
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Hello All!

Dear Alexandra,

Yes, you can do PES of uni, bi, tri,
'all-that-your-cpu-can-hold-as-long-as-it-doesn't-bust' dimensions ;)

Just be careful with the parameters you use to make the relaxed PES.

Peter mencioned also the use of the opt=loose for when some optimizations
get stuck. It's a way of working, although I use a different approach. I
reoptimize points that don't converge in a solo calculation, with the same
converge criteria, for a longer time. IMHO, I get a tidier PES scan!
Nevertheless, I will not dare to say that Peter way of working isn't correct
- I just don't use it. Loose criteria means a less demanding convergence
tolerance. But I'll try to use his way just to compare with mine, and see
what I get.

Best Regards,

Alcides

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Hello All!<br><br>Dear Alexandra,<br><br>Yes, you can do PES of uni, bi, tri, &#39;all-that-your-cpu-can-hold-as-long-as-it-doesn&#39;t-bust&#39; dimensions ;)<br><br>Just be careful with the parameters you use to make the relaxed PES.<br>
<br>Peter mencioned also the use of the opt=loose for when some optimizations get stuck. It&#39;s a way of working, although I use a different approach. I reoptimize points that don&#39;t converge in a solo calculation, with the same converge criteria, for a longer time. IMHO, I get a tidier PES scan! Nevertheless, I will not dare to say that Peter way of working isn&#39;t correct - I just don&#39;t use it. Loose criteria means a less demanding convergence tolerance. But I&#39;ll try to use his way just to compare with mine, and see what I get.<br>
<br>Best Regards,<br><br>Alcides<br>

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