From owner-chemistry@ccl.net Sun Oct 5 01:34:00 2008 From: "gnli gnli(!)dicp.ac.cn" To: CCL Subject: CCL:G: how to define the D2O solvent model in G03 Message-Id: <-37841-081005013222-22415-8BGWz6bLCrYazSdRpU+21A,+,server.ccl.net> X-Original-From: "gnli" Content-Type: multipart/alternative; boundary="----=_NextPart_000_0000_01C926E9.686CB540" Date: Sun, 5 Oct 2008 12:53:43 +0800 MIME-Version: 1.0 Sent to CCL by: "gnli" [gnli^dicp.ac.cn] This is a multi-part message in MIME format. ------=_NextPart_000_0000_01C926E9.686CB540 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear all, I want to simulate D2O solvent substitute H2O, who know how to set the key words in route section in g03? best wishes Guanna Li gnli^_^dicp.ac.cn ------=_NextPart_000_0000_01C926E9.686CB540 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Dear = all,

I want to simulate D2O = solvent substitute H2O, who know how to set the key words in route section in = g03?

best wishes
Guanna Li
gnli^_^dicp.ac.cn

------=_NextPart_000_0000_01C926E9.686CB540-- From owner-chemistry@ccl.net Sun Oct 5 12:51:01 2008 From: "leo yao nuo.yao(!)yahoo.com.cn" To: CCL Subject: CCL:G: How to keep Initial guess orbital symmetries in opt calculation? Message-Id: <-37842-081004105523-10339-J+nfq/vOWC9qpbSXXB8DZA::server.ccl.net> X-Original-From: "leo yao" Date: Sat, 4 Oct 2008 10:55:19 -0400 Sent to CCL by: "leo yao" [nuo.yao+/-yahoo.com.cn] Dear all, I meet a problem in Gaussian calc. The problem is How to keep Initial guess orbital symmetries? I have used the key:scf=symm, but the orbital symmetries were atered. my work resulted show: Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (SG) (PI) (SG) (PI) (SG) (PI) (SG) (?A) (SG) (?A) (?B) Virtual (?B) (?A) (?A) (?B) (?B) (PI) (PI) (SG) (SG) (?B) (PI) (PI) (?B) (?B) (PI) (PI) (?B) (?B) (SG) (PI) (PI) (SG) (PI) (SG) (PI) (?A) (?A) (?C) (?C) (?C) (?C) (?C) (?C) (?A) (?C) (?A) (?D) (?D) (SG) (?D) (?D) (DLTA) (?D) (?D) (DLTA) (SG) (SG) (?D) (?D) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (SG) Have more suggestion? From owner-chemistry@ccl.net Sun Oct 5 15:28:00 2008 From: "Alcides Simao alsimao]|[gmail.com" To: CCL Subject: CCL: How to keep Initial guess orbital symmetries in opt calculation? Message-Id: <-37843-081005141144-30618-yTEsPAc3GHU4n7TgQSqFwA^^server.ccl.net> X-Original-From: "Alcides Simao" Content-Type: multipart/alternative; boundary="----=_Part_44619_921831.1223230291892" Date: Sun, 5 Oct 2008 19:11:31 +0100 MIME-Version: 1.0 Sent to CCL by: "Alcides Simao" [alsimao##gmail.com] ------=_Part_44619_921831.1223230291892 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Please provide the input file. That may be an harmless mistake or not even a mistake. ------=_Part_44619_921831.1223230291892 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline

Please provide the input file. That may be an harmless mistake or not even a mistake.

------=_Part_44619_921831.1223230291892-- From owner-chemistry@ccl.net Sun Oct 5 18:01:00 2008 From: "Decostafer fer decostafer : rediffmail.com" To: CCL Subject: CCL: From Where to download SOMFA, as the oxford site doent conatin link Message-Id: <-37844-081005124705-20927-9YT69KH90l2DUHdriLtbYQ^_^server.ccl.net> X-Original-From: "Decostafer fer" Date: Sun, 5 Oct 2008 12:47:01 -0400 Sent to CCL by: "Decostafer fer" [decostafer__rediffmail.com] Dear friends, Can any body give information about downloading SOMFA(Self-organizing molecular field analysis )software. Since the oxford site doesnt contain link for download which was there before. I will be highly obliged if anybody send me the SOMFA software. i need it for my study and research. Hoping for favourable reply, regards, Decostafer.. From owner-chemistry@ccl.net Sun Oct 5 20:06:00 2008 From: "Dave Winkler dave.winkler:+:csiro.au" To: CCL Subject: CCL: From Where to download SOMFA, as the oxford site doent conatin link Message-Id: <-37845-081005191852-31544-y5b7V/ULBD9myz8aGrzN/g||server.ccl.net> X-Original-From: Dave Winkler Content-Type: text/plain; charset="us-ascii"; format=flowed Date: Mon, 6 Oct 2008 09:36:35 +1100 MIME-Version: 1.0 Sent to CCL by: Dave Winkler [dave.winkler _ csiro.au] You could contact Prof. Graham Richards, who still has an office in Oxford. There was some discussion on CCL some years ago about SOMFA. The consensus seemed to be that that it only considers essentially the first principal component and therefore was less useful than methods like CoMFA or COMSIA. Maybe others on this list will remember the discussion as my recollection is a bit hazy. >Sent to CCL by: "Decostafer fer" [decostafer__rediffmail.com] >Dear friends, > >Can any body give information about downloading >SOMFA(Self-organizing molecular field analysis )software. > >Since the oxford site doesnt contain link for download which was there before. > >I will be highly obliged if anybody send me the SOMFA software. i >need it for my study and research. > >Hoping for favourable reply, > >regards, > >Decostafer..-- Cheers, Dave Prof. David A. Winkler FRACI CChem CPChem Email: dave.winkler###csiro.au Biomaterials & Regenerative Medicine Voice: 61-3-9545-2477 Senior Principal Research Scientist Fax: 61-3-9545-2561 CSIRO Molecular and Health Technologies or 61-3-9545-2446 Private Bag 10,Clayton South MDC 3169 http://www.csiro.au Australia http://www.molsci.csiro.au Join us at the 7th International Medicinal Chemistry Symposium (AIMECS09) Aug 23-27, 2009, Cairns/Great Barrier Reef, Queensland, Australia http://www.aimecs09.org/