CCL:G: Re : CCL:G: Basis sets for Xe
- From: bonoit dahmani <bonoit_10:_:yahoo.fr>
- Subject: CCL:G: Re : CCL:G: Basis sets for Xe
- Date: Sun, 4 Dec 2011 07:36:22 +0000 (GMT)
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 alecyoung76(0)yahoo.com
<owner-chemistry%a%ccl.net> a écrit :
De: Alec Young alecyoung76(0)yahoo.com <owner-chemistry%a%ccl.net>
Objet: CCL:G: Basis sets for Xe
À: "Bonoir, Bonoir " <bonoit_10%a%yahoo.fr>
Date: Jeudi 1 décembre 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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style="font: inherit;"><DIV>Dear Alec Young,</DIV>
<DIV>I suggest to minimize the basis set until you get your
optimization.</DIV>
<DIV>You can try for example; 3-21g</DIV>
<DIV>Best regards</DIV>
<DIV>Bonoit<BR><BR>--- En date de : <B>Jeu
1.12.11, Alec Young alecyoung76(0)yahoo.com
<I><owner-chemistry%a%ccl.net></I></B> a
écrit :<BR></DIV>
<BLOCKQUOTE style="BORDER-LEFT: rgb(16,16,255) 2px solid; PADDING-LEFT:
5px; MARGIN-LEFT: 5px"><BR>De: Alec Young alecyoung76(0)yahoo.com
<owner-chemistry%a%ccl.net><BR>Objet: CCL:G: Basis sets for
Xe<BR>À: "Bonoir, Bonoir "
<bonoit_10%a%yahoo.fr><BR>Date: Jeudi 1 décembre 2011,
22h55<BR><BR>
<DIV class=plainMail><BR>Sent to CCL by: "Alec
Young" [alecyoung76[#]yahoo.com]<BR>Deal All,<BR><BR>I
used M052X/6-31+G* in gaussian trying to optimize the distance between Xe and a
ethylene. And I got this error:<BR><BR>"Atomic number out of
range for 6-31G basis set."<BR><BR>What basis set can I
use?<BR><BR>Thanks,<BR><BR>-Alec<BR><BR><BR><BR>-=
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