From owner-chemistry@ccl.net Mon Aug 25 14:23:01 2008
From: "Alcides Simao alsimao*o*gmail.com" <owner-chemistry:+:server.ccl.net>
To: CCL
Subject: CCL:G: End of a frequency job
Message-Id: <-37619-080825135023-25161-r3N8xY+WhBaSqYr2G4wOxw:+:server.ccl.net>
X-Original-From: "Alcides Simao" <alsimao:gmail.com>
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Date: Mon, 25 Aug 2008 18:50:12 +0100
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Sent to CCL by: "Alcides Simao" [alsimao:+:gmail.com]
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Dear Orlin,

IMVHO, GAUSSIAN just perform that check in order to see if the geometry has
become distorted AFTER the freq calculations. It's kind of error checking.

And be careful! Using diferent BS for OPT and FREQ is not a very good
options. Remember that the PES using a particular BS can be diferent than
that of other BS. Hence, you may have a minima in one BS and a TS in
another! For the sake of being correct, one must use the same BS for both
opt and freq. Only then will you ensure that your calculations reflect
something physically relevant, otherwise is just a pure waste of time!

Best,

Alcides

PS: There are quite a few articles that can show this reality. If you wish,
I may post those articles here.

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<div dir="ltr">Dear Orlin,<br><br>IMVHO, GAUSSIAN just perform that check in order to see if the geometry has become distorted AFTER the freq calculations. It&#39;s kind of error checking.<br><br>And be careful! Using diferent BS for OPT and FREQ is not a very good options. Remember that the PES using a particular BS can be diferent than that of other BS. Hence, you may have a minima in one BS and a TS in another! For the sake of being correct, one must use the same BS for both opt and freq. Only then will you ensure that your calculations reflect something physically relevant, otherwise is just a pure waste of time!<br>
<br>Best,<br><br>Alcides<br><br>PS: There are quite a few articles that can show this reality. If you wish, I may post those articles here.<br></div>

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