From owner-chemistry@ccl.net Sat Oct 14 12:16:00 2006
From: "xunlei ding dingxunlei ~~ gmail.com" <owner-chemistry(a)server.ccl.net>
To: CCL
Subject: CCL: how to count the steps in a numerical frequence calculation
Message-Id: <-32799-061014085719-27366-LZgUbrOyd3jbkMUFOlsmew(a)server.ccl.net>
X-Original-From: "xunlei ding" <dingxunlei-*-gmail.com>
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Date: Sat, 14 Oct 2006 19:53:37 +0800
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Sent to CCL by: "xunlei ding" [dingxunlei() gmail.com]
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Dear all,

I do a test calculation on H-H-H, using CCSD and freq.

I test H-H-H with different symmetry, and find that they need different
steps in the numerical calculation of the second derivatives.
line: 16
C2v: 28
Cs: 49
C1: 91

I want to know, how to get these number above of the steps before the
calculations?

Thank you!

Ding

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<div>Dear all,</div>
<div>&nbsp;</div>
<div>I do a test calculation on H-H-H, using CCSD and freq.</div>
<div>&nbsp;</div>
<div>I test H-H-H with different symmetry, and find that they need different steps in the numerical calculation of the second derivatives.</div>
<div>line: 16</div>
<div>C2v: 28</div>
<div>Cs: 49</div>
<div>C1: 91</div>
<div>&nbsp;</div>
<div>I want to know, how to get these number above of the steps before the calculations?</div>
<div>&nbsp;</div>
<div>Thank you!</div>
<div>&nbsp;</div>
<div>Ding</div>
<div>&nbsp;</div>

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