From owner-chemistry@ccl.net Thu May 24 06:56:01 2012 From: "Nguyen Minh Ly nguyenminhly2209-*-yahoo.com" To: CCL Subject: CCL: SN1 Transition state Message-Id: <-46976-120524065427-2891-d+AWwi+JC4K7+KPGADzFbQ-,-server.ccl.net> X-Original-From: "Nguyen Minh Ly" Date: Thu, 24 May 2012 06:54:26 -0400 Sent to CCL by: "Nguyen Minh Ly" [nguyenminhly2209]~[yahoo.com] Hi all, I have optimized my structure (C4H9Cl) to find SN1 transition state (The first stage) My command : # opt=(calcall,qst3,noeigentest) rhf/sto-3g* scrf=(solvent=water) nosymm geom=connectivity scf=tight But SCRF models cannot simulate those interactions and their associated energy change ! Thus, I can't find the transition state. So What model should I use ? Can you give me command. Please help me. From owner-chemistry@ccl.net Thu May 24 07:46:00 2012 From: "Sten Nilsson Lill stenil{:}chalmers.se" To: CCL Subject: CCL: SN1 Transition state Message-Id: <-46977-120524074507-27282-uFr9CYZH50mgZFKcIqgvlg^^^server.ccl.net> X-Original-From: Sten Nilsson Lill Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 24 May 2012 11:44:54 +0000 MIME-Version: 1.0 Sent to CCL by: Sten Nilsson Lill [stenil[*]chalmers.se] Dear Nguyen Minh Ly, there must be a lot of studies available in the literature on this. My best advice is to find and read some references and use the information there regarding key bond distances (or even TS-coordinates if you are lucky) and I am sure you will find the TS. Depending on your interest and accuracy needed you should also consider changing HF/sto-3g* to something more accurate. Hope that helps, Sten Ph.D. Sten Nilsson Lill Dep. of Chemistry University of Gothenburg SE-412 96 Gothenburg, Sweden e-mail: stenil * chem.gu.se Phone: +46-31 786 9103 Fax: +46-31-772 3840 ________________________________________ > From: owner-chemistry+stenil==chem.gu.se * ccl.net [owner-chemistry+stenil==chem.gu.se * ccl.net] on behalf of Nguyen Minh Ly nguyenminhly2209-*-yahoo.com [owner-chemistry * ccl.net] Sent: Thursday, May 24, 2012 12:54 PM To: Nilsson Lill, Sten Subject: CCL: SN1 Transition state Sent to CCL by: "Nguyen Minh Ly" [nguyenminhly2209]~[yahoo.com] Hi all, I have optimized my structure (C4H9Cl) to find SN1 transition state (The first stage) My command : # opt=(calcall,qst3,noeigentest) rhf/sto-3g* scrf=(solvent=water) nosymm geom=connectivity scf=tight But SCRF models cannot simulate those interactions and their associated energy change ! Thus, I can't find the transition state. So What model should I use ? Can you give me command. Please help me.http://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 Thu May 24 11:51:00 2012 From: "Coparthi coparthi#reverseinformatics.com" To: CCL Subject: CCL: Mathematical applications in Chemistry Message-Id: <-46978-120524080511-18035-NOLTPNxHAmJVfky3lMKA9g]*[server.ccl.net> X-Original-From: "Coparthi" Content-Type: multipart/alternative; boundary="----=_NextPart_000_0723_01CD39D3.885559B0" Date: Thu, 24 May 2012 17:34:55 +0530 MIME-Version: 1.0 Sent to CCL by: "Coparthi" [coparthi%%reverseinformatics.com] This is a multi-part message in MIME format. ------=_NextPart_000_0723_01CD39D3.885559B0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear CCl-ers I am preparing notes on "Modeling, computing and optimization". Would = like to use the computational chemistry as one part of it. I would = appreciate receiving notes/slides and pointers related to this topic. I = am preparing it for general audience. Thanks in advance. Best regards Parthi ------=_NextPart_000_0723_01CD39D3.885559B0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Dear=20 CCl-ers
 
I am preparing notes on = "Modeling,=20 computing and optimization". Would like to use the computational = chemistry as=20 one part of it. I would appreciate receiving notes/slides and=20 pointers related to this topic. I am preparing it for general=20 audience. Thanks in advance.
 
Best = regards
Parthi
 
------=_NextPart_000_0723_01CD39D3.885559B0-- From owner-chemistry@ccl.net Thu May 24 14:27:00 2012 From: "partha sengupta anapspsmo!A!gmail.com" To: CCL Subject: CCL:G: input file to give pseudopotential for transition metal Message-Id: <-46979-120523111835-4421-4SIkQgTnrMuCjQ9ThXSLHg.@.server.ccl.net> X-Original-From: partha sengupta Content-Type: multipart/alternative; boundary=e89a8f23554da917fa04c0b5a5e6 Date: Wed, 23 May 2012 20:48:27 +0530 MIME-Version: 1.0 Sent to CCL by: partha sengupta [anapspsmo]=[gmail.com] --e89a8f23554da917fa04c0b5a5e6 Content-Type: text/plain; charset=ISO-8859-1 Respected, indu kaul indu, you may use this route section # b3lyp/gen pseudo=read opt test 2. b3lyp is a good one. 3. 6-31g(d) is one of the good basis set. PSS On Wed, May 23, 2012 at 4:43 PM, indu kaul indu.kaul*|* students.iiserpune.ac.in wrote: > > Sent to CCL by: "indu kaul" [indu.kaul(!)students.iiserpune.ac.in] > > > Hello everyone, > > I want to do some geometry optimization calculations for molybdenum > salts(cage structures) using g03. I have couple of questions in this regard: > 1)Can someone suggest me how to introduce pseudopotential to freeze core > electrons of Mo ? > > 2) If someone can help me to suggest some good dft method in gaussian to > do these calculations? > > 3) which is the best basis set to do dft calculations ? > > Iam using Gaussian for transition metal calculations for th first time, so > i wish to get good response > > > thanks in advance > > indu kaul > IISER-Pune(India)> > > -- Dr. Partha Sarathi Sengupta Associate Professor Vivekananda Mahavidyalaya, Burdwan --e89a8f23554da917fa04c0b5a5e6 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Respected, indu kaul indu,
=A0you may use this route = section
=A0# b3lyp/gen pseudo=3Dread opt test

2. b3lyp is a good = one.

3. 6-31g(d) is one of the good basis set.
PSS

=
On Wed, May 23, 2012 at 4:43 PM, indu kaul indu.kaul*|*students.iiserpune.ac.in <= owner-chemistr= y===ccl.net> wrote:

Sent to CCL by: "indu =A0kaul" [indu.kaul(!)students.iiserpune.ac.in]


Hello everyone,

I want to do =A0some =A0geometry optimization calculations for molybdenum s= alts(cage structures) using g03. I have couple of questions in this regard:=
1)Can someone suggest me how to introduce pseudopotential to freeze core el= ectrons of Mo ?

2) If someone can help me to suggest some good dft method in gaussian to do= these calculations?

3) which is the best basis set to do dft calculations ?

Iam using Gaussian for transition metal calculations for th first time, so = i wish to get good response


thanks in advance

indu kaul
IISER-Pune(India)



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--
Dr. Partha Sarathi Seng= upta
Associate Professor
Vivekananda Mahavidyalaya, Burdwan
--e89a8f23554da917fa04c0b5a5e6-- From owner-chemistry@ccl.net Thu May 24 22:23:01 2012 From: "Rosana Amorim amorimrm:superig.com.br" To: CCL Subject: CCL: Assistance in EDA results using WB97XD functional Message-Id: <-46980-120524222108-14172-go1tk2t1lfK9lfOTqUzaKw:+:server.ccl.net> X-Original-From: "Rosana Amorim" Date: Thu, 24 May 2012 22:21:07 -0400 Sent to CCL by: "Rosana Amorim" [amorimrm++superig.com.br] Greetings all, I'm using Energy Decomposition Analysis methodology in my research. I always used the B3LYP functional without having any problem with the results of energy decomposition. However, recently I started using the WB97X-D functional, which incorporates a dispersion correction, and to my surprise the results of EDA using this functional were nonsense, with huge absolute energy decomposition values in kcal. For exemple of what I try to explain, I present the results of the decomposed energies, for the same input, only changing the functional. With B3LYP: ------------- OWN BASIS SET KCAL/MOL ------------- ELECTROSTATIC ENERGY ES=-47.76 EXCHANGE ENERGY EX=-50.69 REPULSION ENERGY REP=166.67 POLARIZATION ENERGY POL=-58.64 DFT DISPERSION ENERGY DISP=-12.07 TOTAL INTERACTION ENERGY HF OR DFT E=-2.49 With WB97X-D: ------------- OWN BASIS SET KCAL/MOL ------------- ELECTROSTATIC ENERGY ES=5895.85 EXCHANGE ENERGY EX=-52.81 REPULSION ENERGY REP=166.76 POLARIZATION ENERGY POL=-6001.96 DFT DISPERSION ENERGY DISP=-13.96 TOTAL INTERACTION ENERGY HF OR DFT E=-6.12 Would anyone know why this difference? and Why such high values for polarization and electrostatic energies using the WB97XD functional? Sincerely, Rosana Amorim amorimrm * superig.com.br