From owner-chemistry@ccl.net Wed Mar 18 12:06:01 2015
From: "Rene Sitt Sitt-,-students.uni-marburg.de" <owner-chemistry-$-server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian command and second derivatives
Message-Id: <-51140-150318103209-7453-+YFL24zOIgbH/PQSJeOB4A-$-server.ccl.net>
X-Original-From: Rene Sitt <Sitt^students.uni-marburg.de>
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Date: Wed, 18 Mar 2015 15:32:39 +0100
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Sent to CCL by: Rene Sitt [Sitt{}students.uni-marburg.de]
Hello,

the second derivatives (of the energy, w.r.t nuclear coordinates) is 
needed to compute the frequencies, i.e. the 'Freq' directive in your 
input file. The Gaussian page has more detailed info on that: 
http://www.gaussian.com/g_tech/g_ur/k_freq.htm

Regards,
Rene Sitt

On 03/18/2015 10:04 AM, Sergio Manzetti sergio.manzetti|,|outlook.com wrote:
> Sent to CCL by: "Sergio  Manzetti" [sergio.manzetti#outlook.com]
> Dear all, I am not sure where in the following G09 command the second order derivatives are issued (not actually looking to use them at all):
>
> !QCISD(FULL,Conver=16,MaxCyc=1400)/genECP
> %mem=9686MB
> %chk=R.chk
> %nprocshared=4
> #P QCISD(FULL,Conver=16,MaxCyc=1400)/genECP
> # Opt MaxDisk=50GB
> # Freq(VCD,Raman,Numerical) pop=NBOREAD
> # Gfinput IOP(6/7=3)  Pop=full  Density  Test
> # Units(Ang,Deg)
>
> Which part of this command line issues the second order derivatives?
>
> Thanks>
>