From chemistry-request@server.ccl.net Fri Dec 28 01:06:09 2001 Received: from beta.ceti.etat-ge.ch ([160.53.239.114]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fBS65dS15490 for ; Fri, 28 Dec 2001 01:06:09 -0500 Received: by beta.etat-ge.ch with Internet Mail Service (5.5.2653.19) id ; Fri, 28 Dec 2001 07:05:05 +0100 Message-ID: From: "De Vito David (DIP)" To: "'adf-list@scm.com'" Cc: "'chemistry@ccl.net'" Subject: Errorenous message Date: Fri, 28 Dec 2001 07:05:04 +0100 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id fBS669S15497 Dear users, I'm trying to do a frequencies calculation on a hexaaqua iridium 3+ ion (with ADF 2000), and the previous geometry optimisation lead me to a d2h symmetry. Now, the frequencies job stops giving me the following message (with or without symmetry keyword; nosymm, c1, etc). UNKNOWN SYMMETRY (SYMVEC):T(H) (copied to:T(H)) **************************************************************************** *** ADF EXIT called unknown symmetry. SYMVEC **************************************************************************** *** Current Execution Stack has 5 elements Last to be Executed : ADF Stack of Active SubPrograms: ---------------------------- GFRAMEORIENTFULLSYM GFRAME GEOSYM GEOMET ADF Can someone help me ? Best regards and happy new year to all ! D. De Vito ******************************************************************** D. De Vito Enseignant de Chimie et d'Informatique, Adjoint au Bureau de Gestion Collège Rousseau 16A, Avenue du Bouchet Case Postale 216 1211 Genève 28 Suisse +4122 / 733.71.30 (Collège) +4122 / 733.71.82 (Fax) http://lcta.unige.ch/~devito (Page personnelle) http://wwwedu.ge.ch/po/rousseau (Site officiel du Collège) ******************************************************************** From chemistry-request@server.ccl.net Fri Dec 28 09:46:53 2001 Received: from 263.net ([202.96.44.44]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fBSEkIS21648 for ; Fri, 28 Dec 2001 09:46:53 -0500 Received: by 263.net (Postfix, from userid 60001) id C82071C94AB23; Fri, 28 Dec 2001 22:45:02 +0800 (CST) MIME-Version: 1.0 Message-Id: <3C2C856E.16795@mta2> Content-Type: Multipart/Alternative; boundary="Boundary-=_jwJWWcJjRbbVsSJwlPrzoDxmKvyz" Date: Fri, 28 Dec 2001 22:45:02 +0800 (CST) From: "³Â»Ô" To: chemistry@ccl.net Subject: =?gb2312?B?VGhlIFdhcm5pbmcgaW4gVGhlIEc5OFcgb3V0cHV0IGZpbGUg?= X-Priority: 3 X-Originating-IP: [218.2.136.41] X-Mailer: Coremail2.0 Copyright Tebie Ltd., 2001 --Boundary-=_jwJWWcJjRbbVsSJwlPrzoDxmKvyz Content-Type: Text/Html; charset="gb2312" Content-Transfer-Encoding: 8bit Dear Sir:
When I using Gaussian98 to do freq calculation to get Zero-point energy
,the job is well done but the output file contains the below statement
"WARNING-- EXPLICIT CONSIDERATION OF 47 DEGREES OF FREEDOM AS
VIBRATIONS MAY CAUSE SIGNIFICANT ERROR"
what's the meaning of that ?
thank you

chenhui
dept chemistry Nanjing univ
P.R.China

--Boundary-=_jwJWWcJjRbbVsSJwlPrzoDxmKvyz Content-Type: Text/Plain; charset="gb2312" Content-Transfer-Encoding: 8bit Dear Sir: When I using Gaussian98 to do freq calculation to get Zero-point energy ,the job is well done but the output file contains the below statement "WARNING-- EXPLICIT CONSIDERATION OF 47 DEGREES OF FREEDOM AS VIBRATIONS MAY CAUSE SIGNIFICANT ERROR" what's the meaning of that ? thank you chenhui dept chemistry Nanjing univ P.R.China --Boundary-=_jwJWWcJjRbbVsSJwlPrzoDxmKvyz-- From chemistry-request@server.ccl.net Fri Dec 28 20:24:10 2001 Received: from taurus.ime.eb.br ([200.20.120.35]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fBT1O9S28057 for ; Fri, 28 Dec 2001 20:24:09 -0500 Received: from epq.ime.eb.br (epq.ime.eb.br [200.20.120.217]) by taurus.ime.eb.br (8.9.1/8.9.1) with ESMTP id XAA24624 for ; Fri, 28 Dec 2001 23:25:49 -0200 Received: from EPQ/SpoolDir by epq.ime.eb.br (Mercury 1.48); 28 Dec 01 23:24:24 -0300 Received: from SpoolDir by EPQ (Mercury 1.48); 28 Dec 01 23:24:16 -0300 Received: from usuario (200.151.78.76) by epq.ime.eb.br (Mercury 1.48); 28 Dec 01 23:24:15 -0300 Message-ID: <002301c19007$e5f82420$8ce9fea9@usuario> From: "Teodorico Ramalho" To: Subject: prediction of DeltaG (solv) from octanol Date: Fri, 28 Dec 2001 23:26:51 -0200 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0020_01C18FF7.20EECEA0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 4.72.3110.5 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 This is a multi-part message in MIME format. ------=_NextPart_000_0020_01C18FF7.20EECEA0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hi CCL's,=20 I would like of make solvation calculation utilised PCM model with = G98w, OCTANOL 1. This solvent is not defined to this type calculation. I = used keyword: EPS to define dielectric constant and RSOLV to define = solvent radius of ocatanol. However, the DeltaG (solv) no was calculed. = Anybory know how I make to obtain DeltaG (solv) to some molecules in = octanol with pcm model from G98 rev A11. Thank you for help me. With kind regards, Teodorico C. Ramalho. ------=_NextPart_000_0020_01C18FF7.20EECEA0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Hi CCL's,

I would like of = make=20 solvation calculation utilised PCM model with G98w, OCTANOL 1. This = solvent is=20 not defined to this type calculation. I used keyword: EPS to define = dielectric=20 constant and RSOLV to define solvent radius of ocatanol. However, the = DeltaG (solv) no was calculed. Anybory know how I make to = obtain DeltaG (solv) to some molecules in octanol with pcm model from = G98 rev=20 A11.

Thank you for help = me.

With kind=20 regards,

Teodorico C.=20 Ramalho.

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