From owner-chemistry@ccl.net Sun Dec 4 02:40:01 2011 From: "bonoit dahmani bonoit_10^yahoo.fr" To: CCL Subject: CCL:G: Re : CCL:G: Basis sets for Xe Message-Id: <-45979-111204023629-24463-RhV1HDCWQaLw7vKHD6EGkw^_^server.ccl.net> X-Original-From: bonoit dahmani Content-Type: multipart/alternative; boundary="232140903-1399465021-1322984182=:45663" Date: Sun, 4 Dec 2011 07:36:22 +0000 (GMT) MIME-Version: 1.0 Sent to CCL by: bonoit dahmani [bonoit_10(_)yahoo.fr] --232140903-1399465021-1322984182=:45663 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Alec Young, I suggest to minimize the basis set until you get your optimization. You can try for example; 3-21g Best regards Bonoit --- En date de=A0: Jeu 1.12.11, Alec Young alecyoung76(0)yahoo.com a =E9crit=A0: De: Alec Young alecyoung76(0)yahoo.com Objet: CCL:G: Basis sets for Xe =C0: "Bonoir, Bonoir " Date: Jeudi 1 d=E9cembre 2011, 22h55 Sent to CCL by: "Alec=A0 Young" [alecyoung76[#]yahoo.com] Deal All, I used M052X/6-31+G* in gaussian trying to optimize the distance between Xe= and a ethylene. And I got this error: "Atomic number out of range for 6-31G basis set." What basis set can I use? Thanks, -Alec -=3D This is automatically added to each message by the mailing script =3D-=A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:=20 =A0 =A0 =A0Job: http://www.ccl.net/jobs=20=A0 =A0 =A0--232140903-1399465021-1322984182=:45663 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable --232140903-1399465021-1322984182=:45663--
Dear Alec Young,
I suggest to minimize the basis set until you get your optimization.
You can try for example; 3-21g
Best regards
Bonoit

--- En date de : Jeu 1.12.11, Alec Young alecyou= ng76(0)yahoo.com <owner-chemistry%a%ccl.net> a =E9crit = :

De: Alec Young alecyoung76(0)yahoo.com <owner-= chemistry%a%ccl.net>
Objet: CCL:G: Basis sets for Xe
=C0: "Bonoir, B= onoir " <bonoit_10%a%yahoo.fr>
Date: Jeudi 1 d=E9cembre 2011,= 22h55


Sent to CCL by: "Alec  Young" [alecyoung76[= #]yahoo.com]
Deal All,

I used M052X/6-31+G* in gaussian trying to= optimize the distance between Xe and a ethylene. And I got this error:
=
"Atomic number out of range for 6-31G basis set."

What basis set= can I use?

Thanks,

-Alec



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