From owner-chemistry@ccl.net Fri Apr 19 02:41:00 2013 From: "Elham Abdolhamidi flight.66.ab%x%gmail.com" To: CCL Subject: CCL:G: Gaussian09 Message-Id: <-48576-130419023832-4682-TDIrcxdw4aBP+QeWndZEvw^^^server.ccl.net> X-Original-From: "Elham Abdolhamidi" Date: Fri, 19 Apr 2013 02:38:31 -0400 Sent to CCL by: "Elham Abdolhamidi" [flight.66.ab _ gmail.com] Dear members; I wanted to know if Gaussian09 is a suitable program for calculating energy levels for polymers with more than 600 atoms. Thanks in advance Best Regrds From owner-chemistry@ccl.net Fri Apr 19 05:26:00 2013 From: "Jean Jules Fifen julesfifen%%gmail.com" To: CCL Subject: CCL:G: Gaussian09 Message-Id: <-48577-130419052445-16949-XJqhZl2QNAfWPRksmtnE9g]_[server.ccl.net> X-Original-From: Jean Jules Fifen Content-Type: multipart/alternative; boundary=90e6ba6e8b50d33bc304dab34970 Date: Fri, 19 Apr 2013 10:24:39 +0100 MIME-Version: 1.0 Sent to CCL by: Jean Jules Fifen [julesfifen|a|gmail.com] --90e6ba6e8b50d33bc304dab34970 Content-Type: text/plain; charset=ISO-8859-1 Why not? That depends on the method and basis set chosen. Best regards, On 19 April 2013 07:38, Elham Abdolhamidi flight.66.ab%x%gmail.com < owner-chemistry*|*ccl.net> wrote: > > Sent to CCL by: "Elham Abdolhamidi" [flight.66.ab _ gmail.com] > Dear members; > I wanted to know if Gaussian09 is a suitable program for calculating energy > levels for polymers with more than 600 atoms. > Thanks in advance > Best Regrds> > > -- *J. Jules Fifen.* --90e6ba6e8b50d33bc304dab34970 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Why not?
That depends= on the method and basis set chosen.
Best regards,


On 19 April 2013 07:38, Elham Abdolhami= di flight.66.ab%x%gmail.com <owner-= chemistry*|*ccl.net> wrote:

Sent to CCL by: "Elham =A0Abdolhamidi" [flight.66.ab _ gmail.com]
Dear members;
I wanted to know if Gaussian09 is a suitable program for calculating energy=
levels for polymers with more than 600 atoms.
Thanks in advance
Best Regrds



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--
J. Jules Fifen.
--90e6ba6e8b50d33bc304dab34970-- From owner-chemistry@ccl.net Fri Apr 19 07:20:00 2013 From: "Wojciech Kolodziejczyk dziecial[]icnanotox.org" To: CCL Subject: CCL: modredundant keyword Message-Id: <-48578-130419071643-20292-qA9v7MuNM4xnCzcTXoRekQ#,#server.ccl.net> X-Original-From: Wojciech Kolodziejczyk Content-Type: multipart/alternative; boundary=14dae9cdbf5331daaf04dab4da9e Date: Fri, 19 Apr 2013 13:16:36 +0200 MIME-Version: 1.0 Sent to CCL by: Wojciech Kolodziejczyk [dziecial###icnanotox.org] --14dae9cdbf5331daaf04dab4da9e Content-Type: text/plain; charset=ISO-8859-1 Hi It depends what do you want to do with modredundant option. Do you want to block, scan angle, torsion or what? Give more details. Here are one example of such file %chk=example.chk # opt=(qst3,modredundant) freq hf/3-21g Structure 1 0 1 C -3.32474228 2.01030925 0.00000000 H -2.96808786 1.00149925 0.00000000 H -2.96806944 2.51470744 0.87365150 H -2.96806944 2.51470744 -0.87365150 H -4.39474228 2.01032243 0.00000000 Structure 2 0 1 C -1.62066865 2.38852788 1.20580746 H -1.26401422 1.37971788 1.20580746 H -1.26399581 2.89292607 2.07945896 H -1.26399581 2.89292607 0.33215595 H -5.62066865 2.38857717 1.20580746 Structure 3 with fixed angle 0 1 C -0.57145193 0.35912828 1.21874729 H -0.21479751 -0.64968173 1.21874729 H -0.21477909 0.86352647 2.09239879 H -0.21477909 0.86352647 0.34509579 H -2.16145193 0.35914787 1.21874729 A 5 1 3 F 2013/4/18 sai sachin lingampally sachinlingampally(!)gmail.com < owner-chemistry _ ccl.net> > > Sent to CCL by: "sai sachin lingampally" [sachinlingampally- -gmail.com] > please tell me along with an example, how to use 'modredundant' keyword > along with QST3 option, for calculation of transition states of organic > reactions. > > > Name: SaiSachin Lingampally > email:sachinlingampally\a/gmail.com> > > --14dae9cdbf5331daaf04dab4da9e Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Hi
It depends what do you want to do with mod= redundant option. Do you want to block, scan angle, torsion or what?
Give more details.
Here are one example of such file

%chk=3Dexample.chk
# opt=3D(qst3,modredundant) freq hf/3-21g

Stru= cture 1

0 1
=A0C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 = -3.32474228=A0=A0=A0 2.01030925=A0=A0=A0 0.00000000
=A0H=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -2.96808786=A0=A0=A0 1.00149925=A0=A0=A0 = 0.00000000
=A0H=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -2.96806= 944=A0=A0=A0 2.51470744=A0=A0=A0 0.87365150
=A0H=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -2.96806944=A0=A0=A0 2= .51470744=A0=A0 -0.87365150
=A0H=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0 -4.39474228=A0=A0=A0 2.01032243=A0=A0=A0 0.00000000


St= ructure 2

0 1
=A0C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0 -1.62066865=A0=A0=A0 2.38852788=A0=A0=A0 1.20580746
=A0H=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -1.26401422=A0=A0=A0 1.37971788=A0=A0= =A0 1.20580746
=A0H=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -1.26399581=A0=A0=A0 2= .89292607=A0=A0=A0 2.07945896
=A0H=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0 -1.26399581=A0=A0=A0 2.89292607=A0=A0=A0 0.33215595
=A0H=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -5.62066865=A0=A0=A0 2.388577= 17=A0=A0=A0 1.20580746


Structure 3 with fixed angle

0 1
=A0C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -0.57145193= =A0=A0=A0 0.35912828=A0=A0=A0 1.21874729
=A0H=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0 -0.21479751=A0=A0 -0.64968173=A0=A0=A0 1.21874729
= =A0H=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -0.21477909=A0=A0=A0 0= .86352647=A0=A0=A0 2.09239879
=A0H=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0 -0.21477909=A0=A0=A0 0.86352647=A0=A0=A0 0.34509579
=A0H=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -2.16145193=A0=A0=A0 0= .35914787=A0=A0=A0 1.21874729

A 5 1 3 F






2013/4/18 sai sa= chin lingampally sachinlingampally(!)gmail.com= <owner-chemistry _ ccl.net>

Sent to CCL by: "sai sachin lingampally" [sachinlingampally- -gmail.com]
please tell me along with an example, how to use 'modredundant' key= word along with QST3 option, for calculation of transition states of organi= c reactions.


Name: SaiSachin Lingampally
email:sachinlingampally\a/gm= ail.com



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--14dae9cdbf5331daaf04dab4da9e-- From owner-chemistry@ccl.net Fri Apr 19 13:56:00 2013 From: "Mariana Quesadas mariana_quesadas{:}yahoo.com.mx" To: CCL Subject: CCL: pre-reaction complexes Message-Id: <-48579-130419103828-23563-OTHfpc18JIMSvql3MpGjaw,+,server.ccl.net> X-Original-From: "Mariana Quesadas" Date: Fri, 19 Apr 2013 10:38:27 -0400 Sent to CCL by: "Mariana Quesadas" [mariana_quesadas%%yahoo.com.mx] Hi I'm trying to get pre-reaction complexes for a Diels-Alder reaction, but i'm not sure of how to do this. I was thinking to take the last point of an IRC calculation, and then optimize. Is it an acceptable procedure? Is there any other option? Thanks. From owner-chemistry@ccl.net Fri Apr 19 14:31:00 2013 From: "Nick Nick jethijs#,#gmail.com" To: CCL Subject: CCL: G09 ROCCSD(T) with RODFT ref Message-Id: <-48580-130419122252-25759-3uFaUYb1OFnr2jSzkwgdWg_-_server.ccl.net> X-Original-From: "Nick Nick" Date: Fri, 19 Apr 2013 12:22:51 -0400 Sent to CCL by: "Nick Nick" [jethijs . gmail.com] Dear CCL'ers, Is it possible to use DFT reference for an open shell CCSD(T) calculation in G09? The roccsd(t) keyword will employ the ROHF reference by default. Is there a way to use the RODFT instead (maybe via NonStd input)? Thanks for any suggestions. Nick From owner-chemistry@ccl.net Fri Apr 19 16:57:00 2013 From: "Errol Lewars elewars|-|trentu.ca" To: CCL Subject: CCL: pre-reaction complexes Message-Id: <-48581-130419165359-1406-GTN2CVnCUo9SOLpQ3tthlw+*+server.ccl.net> X-Original-From: Errol Lewars Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1252; format=flowed Date: Fri, 19 Apr 2013 16:54:03 -0400 MIME-Version: 1.0 Sent to CCL by: Errol Lewars [elewars###trentu.ca] 2013 April 19 “I'm trying to get pre-reaction complexes for a Diels-Alder reaction, but i’m not sure of how to do this. I was thinking to take the last point of an IRC calculation, and then optimize. Is it an acceptable procedure? Is there any other option?” mariana_quesadas%%yahoo.com.mx For the van der Waals complex preceding a bimolecular reaction this should be a valid procedure, if the IRC job has gone well toward the reactant side and if the method use to optimize the weak complex is a good one. Accurate computation of weak interactions was (is?) an active area of research; here are a few refs: 1) Some of the fairly recent M06 functionals of Zhao and Truhlar, (a) Y Zhao, D G Truhlar, Acc Chem Res, 2008, 41(2), 157-167 (b) Y Zhao, D G Truhlar, J Phys Chem A, 2008, 112(6), 10957-1099 (c) Y Zhao, D G Truhlar, J Phys Chem A, 2006, 110(49), 13126-13130 2) Y Zhao, D G Truhlar, J Chem Theory and Computation, 2007, 3(1), 289-300; of 40 functionals tested, the best were PWB6K and M05-2X 3) S Tsuzuki, H P Lüthi, J Chem Phys, 2001, 114(9), 3949-3957 4) T A Wesolowski, F Tran, J Chem Phys, 2003, 118(5), 2072-2080 5) As late as 2004 it was said (see CCL archives): “DFT or HF do NOT capture dispersion..” This is best done with empirical force fields. BUT in the same year: S. Grimme, J Comp Chem, 2004, 25(12), 1463: “Accurate Description of van der Waals complexes by density functional theory” E. Lewars == Mariana Quesadas mariana_quesadas{:}yahoo.com.mx wrote: > Sent to CCL by: "Mariana Quesadas" [mariana_quesadas%%yahoo.com.mx] > Hi > > I'm trying to get pre-reaction complexes for a Diels-Alder reaction, but i'm not sure of how to do this. I was thinking to take the last point of an IRC calculation, and then optimize. Is it an acceptable procedure? Is there any other option? > > Thanks.> >