From owner-chemistry@ccl.net Tue Nov 29 03:02:00 2011
From: "Darpan Aulakh darpan.aulakh2011!^!gmail.com" <owner-chemistry/a\server.ccl.net>
To: CCL
Subject: CCL: query on NEDA
Message-Id: <-45946-111129030023-17144-Azw4cfh3xHO8Wqw2AS5TKw/a\server.ccl.net>
X-Original-From: Darpan Aulakh <darpan.aulakh2011/a\gmail.com>
Content-Type: multipart/alternative; boundary=f46d041704dd8bde2d04b2db0251
Date: Tue, 29 Nov 2011 00:00:17 -0800
MIME-Version: 1.0


Sent to CCL by: Darpan Aulakh [darpan.aulakh2011:gmail.com]
--f46d041704dd8bde2d04b2db0251
Content-Type: text/plain; charset=ISO-8859-1

thanks victor

On Mon, Nov 28, 2011 at 6:51 AM, Victor Rosas Garcia rosas.victor^gmail.com
<owner-chemistry|,|ccl.net> wrote:

> Probably because GBASIS = TZV does not choose aug-cc-pvtz.  I think you
> need to use GBASIS = ACCT for this.  Check the manual to be sure.
>
> Hope this helps
>
> Victor
>
> 2011/11/27 Darpan Aulakh darpan.aulakh2011**gmail.com <
> owner-chemistry/a\ccl.net>
>
>  I want to perform NEDA calculation for water dimer at B3LYP/aug-cc-pvtz
>> level using the B3LYP/aug-cc-pvtz optimized geometry.  I have NBO 5.9
>> running on Gamess. I have performed this calculation using the keyword
>> GBASIS = TZV but the results dont match with the reported ones. Sir please
>> let me know if any other keyword is also to be used???
>
>
>

--f46d041704dd8bde2d04b2db0251
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

thanks victor<br><br><div class=3D"gmail_quote">On Mon, Nov 28, 2011 at 6:5=
1 AM, Victor Rosas Garcia rosas.victor^<a href=3D"http://gmail.com">gmail.c=
om</a> <span dir=3D"ltr">&lt;<a href=3D"mailto:owner-chemistry|,|ccl.net">own=
er-chemistry|,|ccl.net</a>&gt;</span> wrote:<br>
<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex;">Probably because GBASIS =3D TZV does not ch=
oose aug-cc-pvtz.=A0 I think you need to use GBASIS =3D ACCT for this.=A0 C=
heck the manual to be sure.<br>
<br>Hope this helps<br><br>Victor<br><br><div class=3D"gmail_quote">2011/11=
/27 Darpan Aulakh darpan.aulakh2011**<a href=3D"http://gmail.com" target=3D=
"_blank">gmail.com</a> <span dir=3D"ltr">&lt;<a href=3D"mailto:owner-chemis=
try/a%5Cccl.net" target=3D"_blank">owner-chemistry/a\ccl.net</a>&gt;</span>=
<div class=3D"im">
<br>
<blockquote class=3D"gmail_quote" style=3D"margin:0pt 0pt 0pt 0.8ex;border-=
left:1px solid rgb(204,204,204);padding-left:1ex"> I want to perform NEDA c=
alculation for water dimer at B3LYP/aug-cc-pvtz
 level using the B3LYP/aug-cc-pvtz optimized geometry.=A0 I have NBO 5.9=20
running on Gamess. I have performed this calculation using the keyword=20
GBASIS =3D TZV but the results dont match with the reported ones. Sir=20
please let me know if any other keyword is also to be used???
</blockquote></div></div><br>
</blockquote></div><br>

--f46d041704dd8bde2d04b2db0251--