From owner-chemistry@ccl.net Mon Jan 23 00:55:01 2012 From: "Tapas Kar tapas.kar===usu.edu" To: CCL Subject: CCL:G: Using B half and half functionals in Gaussian 03 Message-Id: <-46184-120123005141-25838-qg8k9Ry9dySwVVTKSBKMWA!A!server.ccl.net> X-Original-From: Tapas Kar Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 23 Jan 2012 05:51:33 +0000 MIME-Version: 1.0 Sent to CCL by: Tapas Kar [tapas.kar##usu.edu] Hi Lika, Please check the following link from Prof. Truhlar Group. http://comp.chem.umn.edu/info/dft.htm http://comp.chem.umn.edu/mn-gsm/dft.pdf There are IOP options for different dft. While using iop option instead of actual DFT keyword, combined job (such as opt and freq) should be run separately. Good Luck Tapas -----Original Message----- > From: owner-chemistry+tapas.kar==usu.edu||ccl.net [mailto:owner-chemistry+tapas.kar==usu.edu||ccl.net] On Behalf Of LIka SS Sx likas87- -gmail.com Sent: Sunday, January 22, 2012 7:27 PM To: Tapas Kar Subject: CCL:G: Using B half and half functionals in Gaussian 03 Sent to CCL by: "LIka SS Sx" [likas87!=!gmail.com] Hi all, does anyone know how to define soma BH functionals, for exampla BHPW91 or BHP86, in Gaussian 03? It seems that there aren't keywords for these functionals, but as I can see they are widely used. I hope somebody can help me. Thanks in advance, Likahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Mon Jan 23 05:56:00 2012 From: "Alcides Simao alsimao---gmail.com" To: CCL Subject: CCL:G: df- and L- type methodology Message-Id: <-46185-120123055444-2629-9QADyTrHMkfhyo1gRWY4Hw[#]server.ccl.net> X-Original-From: Alcides Simao Content-Type: multipart/alternative; boundary=001636416d4d59338d04b72fdb9f Date: Mon, 23 Jan 2012 10:54:38 +0000 MIME-Version: 1.0 Sent to CCL by: Alcides Simao [alsimao#,#gmail.com] --001636416d4d59338d04b72fdb9f Content-Type: text/plain; charset=ISO-8859-1 Hello all! I am interested in running df- and L- type calculations (df- and L- MP2, actually, standalone and hybrid). I skimmed through the GAUSSIAN manual and apparently, it doesn't use such methods. *IF* such feature do existi, and if anyone has ever ran such calculations, do you mind pointing me in the right direction (specially if such info exists in the manual and if it is just a bit 'obscurified'). All the best, Alcides --001636416d4d59338d04b72fdb9f Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hello all!

I am interested in running df- and L- type calculations (= df- and L- MP2, actually, standalone and hybrid). I skimmed through the GAU= SSIAN manual and apparently, it doesn't use such methods. *IF* such fea= ture do existi, and if anyone has ever ran such calculations, do you mind p= ointing me in the right direction (specially if such info exists in the man= ual and if it is just a bit 'obscurified').

All the best,

Alcides
--001636416d4d59338d04b72fdb9f-- From owner-chemistry@ccl.net Mon Jan 23 07:31:00 2012 From: "Gregorio Garc a gjgarcia===ujaen.es" To: CCL Subject: CCL: ONIOM approximation and PBC conditions are compatible? Message-Id: <-46186-120123072710-1798-evSruPNsywUXhpMfYYkt0w(_)server.ccl.net> X-Original-From: "Gregorio Garc a" Date: Mon, 23 Jan 2012 07:27:08 -0500 Sent to CCL by: "Gregorio Garc a" [gjgarcia,ujaen.es] Hi all I am trying to optimize a system using oniom approximation. This systems has a translaction vector along one direction. I have the input file with the translaction vector and the high and low layers (there is not chemical bond between both layers). After save this file, in the input file I only see the geometry of my systems for both layer, but not the last line after the geometry which indicates de translaction vector. If I try to prepare the input file using Gaussview, I can't select oniom aproximation and PBC at the same time. Thus, my question is: Can I optimize a periodic system using oniom approximation? Thanks in advance Gregorio From owner-chemistry@ccl.net Mon Jan 23 08:14:01 2012 From: "Rakesh Kumar rakesh.kumar!^!execs.com" To: CCL Subject: CCL: SBW's Chemoinformatics software "OntoMine" ( Know your Molecule) Message-Id: <-46187-120123060906-27665-1OJ8AHXBIOjY3PD3wpkX6Q(~)server.ccl.net> X-Original-From: "Rakesh Kumar" Date: Mon, 23 Jan 2012 06:09:05 -0500 Sent to CCL by: "Rakesh Kumar" [rakesh.kumar|*|execs.com] Dear CClers We are glad to introduce our chemo-informatics software "ONTOMINE" for small molecule characterization, scaffold hopping and drug repurposing. The software can be used for High Throughput Screening of large compound libraries and characterize the molecule on the basis of bioactivity, drug targets, Toxicity and pharmacological actions. The software can also be used for evaluating toxicity of cosmetic ingredients and chemicals. Please contact me for a free web-demonstration on OntoMine software. OntoMine features: Biological Activity Spectrum for small molecules using OntoMine software includes in-silico prediction of:- 1. Drug targets (Enzymes, receptors, ion channels, growth factors etc.) 2. Biological processes (e.g. adjuvant, alkaloid, anti-spasmodic, reducing agents etc.) 3. Therapeutic areas (Anti Allergic, Anti cancer, Anti infective, Anti- Inflammatory etc.) 4. Toxicity (systemic, organ specific and genetic) and side effect prediction using OntoMine Tox module. (Hepatotoxicity, Carcinogenicity, Mutagenecity, and QT elongation etc.) 5. ADME and physicochemical property prediction (Aqueous solubility, logP, logD, pKa) using OntoMine ADME module. 6. vHTS and Scaffold hopping for finding isofunctional chemotypes. 7. Drug repurposing using around 300 pharmacological action models. Please do not hesitate to approach me for any further information on this. We can also organize web demonstration as per regional timings. Best Regards Rakesh Kumar Manager - Business Development & Corporate relations SBW Ltd. Web :- www.sbw.fi Ph :- +1-3478093309 (US) :- +91-9810448375 (India) email :- rakesh.kumar,+,sbw.fi From owner-chemistry@ccl.net Mon Jan 23 11:46:00 2012 From: "partha kundu partha1kundu#gmail.com" To: CCL Subject: CCL: problem in running frequency Message-Id: <-46188-120123082826-14362-S5jOet1eALF4GYQDvYxv2w(a)server.ccl.net> X-Original-From: partha kundu Content-Type: multipart/alternative; boundary=f46d0442708ef736a404b7320068 Date: Mon, 23 Jan 2012 18:57:38 +0530 MIME-Version: 1.0 Sent to CCL by: partha kundu [partha1kundu*o*gmail.com] --f46d0442708ef736a404b7320068 Content-Type: text/plain; charset=ISO-8859-1 Dear All, I am running a frequency job for a large system which contains few fragment. I have used opt=verytight condition for optimization, still I am getting errors: Warning -- assumption of classical behavior for rotation may cause significant error Warning -- explicit consideration of 75 degrees of freedom as vibrations may cause significant error If I am only interested in frequency can I avoid those message, is it publishable ? Gaussview is not able to show vibrational information . What does it mean ? Thanks in advance. Partha. --f46d0442708ef736a404b7320068 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear All,
I am running a frequency job for a large system which contains few
fragment.
I have used opt=3Dverytight condition for optimization, still I am getting<= br> errors:

Warning -- assumption of classical behavior for rotation

may cause significant error

Warning -- explicit consideration of 75 degrees of freedom as

vibrations may cause significant error

If I am only interested in frequency can I avoid those message, is it
publishable ? =A0Gaussview is not able to show vibrational information . Wh= at
does it mean ?

Thanks in advance.

Partha.

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