From owner-chemistry@ccl.net Tue Aug 10 14:34:00 2010
From: "Zork Zou zorkzou###gmail.com" <owner-chemistry-.-server.ccl.net>
To: CCL
Subject: CCL:G: wave function printing
Message-Id: <-42500-100810142740-24695-CtUua5fsnQ+ygFhnBWkBAg-.-server.ccl.net>
X-Original-From: Zork Zou <zorkzou]~[gmail.com>
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Date: Tue, 10 Aug 2010 12:27:32 -0600
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Sent to CCL by: Zork Zou [zorkzou]|[gmail.com]
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Hi Krzysztof,

The aug-cc-pvtz basis set of Ti includes g-functions, but g-functions are
not supported by the output=wfn option.

There are two solutions to use g-functions in AIM analysis. One is to use
GAMESS(US) to generate the wavefunction file and do AIM using AIMALL. You
can also save a checkpoint file in Gaussian and then format it. AIMALL can
read it directly.

Best,
Wenli

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<div>Hi Krzysztof,</div>
<div>=A0</div>
<div>The aug-cc-pvtz basis set of Ti includes g-functions, but g-functions =
are not supported by the output=3Dwfn option.</div>
<div>=A0</div>
<div>There are two solutions to use g-functions in AIM analysis. One is to =
use GAMESS(US) to generate=A0the wavefunction=A0file and do AIM using AIMAL=
L.=A0You can also=A0save a checkpoint file in Gaussian and then format it. =
AIMALL can read it directly.</div>

<div>=A0</div>
<div>Best,</div>
<div>Wenli</div>
<div>=A0</div>
<div>=A0</div>

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