From owner-chemistry@ccl.net Thu Jun 27 09:36:00 2013 From: "Hans De Winter hans{}silicos-it.com" To: CCL Subject: CCL: Strip-it version 1.0.2 released Message-Id: <-48866-130627063758-13030-yYkV2SNAfK89jSw11g4Tog .. server.ccl.net> X-Original-From: "Hans De Winter" Date: Thu, 27 Jun 2013 06:37:56 -0400 Sent to CCL by: "Hans De Winter" [hans:_:silicos-it.com] Dear all, It is my pleasure to announce that strip-it version 1.0.2 has been released and is now available for download from our website at www.silicos-it.com. Strip-it 1.0.2 includes a new command line feature, the --noHeader option, to suppress the generation of the header line in the output. This new release is based on a patch kindly provided by Bjrn Grning from the University of Freiburg. Kind regards, Hans From owner-chemistry@ccl.net Thu Jun 27 10:39:00 2013 From: "Bin Sun sunbinxod!=!gmail.com" To: CCL Subject: CCL:G: Optical Rotation calculation using TDDFT/GIAOs methodology Message-Id: <-48867-130627103449-25578-SPus8hWK/kqeYFDR1IAFuw a server.ccl.net> X-Original-From: Bin Sun Content-Type: multipart/alternative; boundary=089e01161db08fba6e04e023a908 Date: Thu, 27 Jun 2013 22:34:40 +0800 MIME-Version: 1.0 Sent to CCL by: Bin Sun [sunbinxod ~~ gmail.com] --089e01161db08fba6e04e023a908 Content-Type: text/plain; charset=ISO-8859-1 Hello everyone, I need to calculate the optical rotation of a molecule by Gaussian 09 to confirm its absolute conformation. There are several papers suggesting the use of TDDFT/GIAO methodology to ensure reliable results (i.e., Org. Lett. 2002, 4, 4595-4598 ; J. Phys. Chem. A 2000, 104, 1039-1046 ). What confuses me is that online manual of Gaussian describes the optical rotatoin calculation by only the keyword of poplar=optrot, and the desciption of GIAO is only in NMR section. I can't find anything relate GIAO with optrot keyword in the Gaussian manual. It looks like Gaussian doesn't require user to take care of GIAO when using poplar=optrot? Or is it possible that GIAO is used by default when launching poplar=optrot? Anyway, I need to follow the suggested method to calculate optical rotation, which is TD-DFT/GIAO with big basis set containing diffuse function. The following is my temporary Route section for this calculation. Please let me know what I need to correct or what else I need to add. ----------------------------------------------------------------------------------------- %nproc=12 %mem=20GB # TD=(nstates=5) B3LYP/aug-cc-pVDZ poplar=optrot ------------------------------------------------------------------------------------------ Thanks! Sun --089e01161db08fba6e04e023a908 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
=A0Hello=A0everyone,

I=A0need=A0to= =A0calculate=A0the=A0optical=A0rotation=A0of=A0a=A0molecule=A0by=A0Gaussian= =A009=A0to=A0confirm=A0its=A0absolute=A0conformation.=A0There=A0are=A0sever= al=A0papers=A0suggesting=A0the=A0use=A0of=A0TDDFT/GIAO=A0methodology=A0to= =A0ensure=A0reliable=A0results=A0(i.e.,=A0Org.=A0Lett.=A02002,=A04,=A04595-= 4598=A0;=A0J.=A0Phys.=A0Chem.=A0A=A02000,=A0104,=A01039-1046=A0).=A0

What=A0confuses=A0me=A0is=A0that=A0online=A0manual=A0of=A0Gaussian=A0de= scribes=A0the=A0optical=A0rotatoin=A0calculation=A0by=A0only=A0the=A0keywor= d=A0of=A0poplar=3Doptrot,=A0and=A0the=A0desciption=A0of=A0GIAO=A0is=A0only= =A0in=A0NMR=A0section.=A0I=A0can't=A0find=A0anything=A0relate=A0GIAO=A0= with=A0optrot=A0keyword=A0in=A0the=A0Gaussian=A0manual.=A0It=A0looks=A0like= =A0Gaussian=A0doesn't=A0require=A0user=A0to=A0take=A0care=A0of=A0GIAO= =A0when=A0using=A0poplar=3Doptrot?=A0Or=A0is=A0it=A0possible=A0that=A0GIAO= =A0is=A0used=A0by=A0default=A0when=A0launching=A0poplar=3Doptrot?=A0

Anyway,=A0I=A0need=A0to=A0follow=A0the=A0suggested=A0method=A0to=A0calc= ulate=A0optical=A0rotation,=A0which=A0is=A0TD-DFT/GIAO=A0with=A0big=A0basis= =A0set=A0containing=A0diffuse=A0function.=A0The=A0following=A0is=A0my=A0tem= porary=A0Route=A0section=A0for=A0this=A0calculation.=A0Please=A0let=A0me=A0= know=A0what=A0I=A0need=A0to=A0correct=A0or=A0what=A0else=A0I=A0need=A0to=A0= add.
---------------------------------------------------------------------------= --------------
%nproc=3D12
%mem=3D20GB
#=A0TD=3D(nstates=3D5)=A0B3= LYP/aug-cc-pVDZ=A0=A0poplar=3Doptrot
-----------------------------------= -------------------------------------------------------

Thanks!

Sun=A0

<= /div> --089e01161db08fba6e04e023a908-- From owner-chemistry@ccl.net Thu Jun 27 11:14:00 2013 From: "Abrash, Sam sabrash!A!richmond.edu" To: CCL Subject: CCL:G: computational chemistry of molecules containing iodine Message-Id: <-48868-130627105605-5942-Qda366XXAoDy4vYlBWwkIA~~server.ccl.net> X-Original-From: "Abrash, Sam" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 27 Jun 2013 14:55:57 +0000 MIME-Version: 1.0 Sent to CCL by: "Abrash, Sam" [sabrash!A!richmond.edu] A solid density functional method should be fine. For the basis set you'll need to treat the iodine using a relativistic effective core potential (ECP) to account for the relativistic contraction of the bond lengths. There are several out there, but a good one is the Stuttgart ECP. Because the system is relatively simple, an ECP with a double zeta polarized treatment of the valence electrons should be sufficient. Sam -----Original Message----- > From: owner-chemistry+sabrash==richmond.edu++ccl.net [mailto:owner-chemistry+sabrash==richmond.edu++ccl.net] On Behalf Of Joel Fried jfried1%%udayton.edu Sent: Wednesday, June 26, 2013 10:32 PM To: Abrash, Sam Subject: CCL:G: computational chemistry of molecules containing iodine Sent to CCL by: "Joel Fried" [jfried1 : udayton.edu] I am interested in determining the ESP charge distribution of 1,8-diiodooctane (DIO) using Gaussian. Can anyone suggest an appropriate level of theory and basis set or know of previously published studies of DIO? Joel Fried jfried1[-]udayton.edu University of Daytonhttp://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 Jun 27 22:53:00 2013 From: "Mike Towler mdt26 : cam.ac.uk" To: CCL Subject: CCL: Events in Tuscany, Italy + New Discussion Forum Message-Id: <-48869-130627194751-21317-rqcJMfMwtDZzFoprJLxzbg-*-server.ccl.net> X-Original-From: "Mike Towler" Date: Thu, 27 Jun 2013 19:47:50 -0400 Sent to CCL by: "Mike Towler" [mdt26[-]cam.ac.uk] Dear all, Three things that may be of interest to people looking at 'beyond-DFT' methods such as quantum Monte Carlo (QMC): (1) Due to some last minute cancellations some places have opened up at our QMC summer school, to be held at the Apuan Alps Centre for Physics in Tuscany, Italy this August. Here you may learn how to do QMC calculations off the back of Hartree-Fock or DFT calculations (amongst other things) in an intensive course taught by the authors of CASINO (from Cambridge and Lancaster Universities in England). You will also interact with many like-minded individuals in a convivial atmosphere, and enjoy mountain walking and other activities in one of the most beautiful places in Italy. See the website here for details: http://www.vallico.net/tti/qmcatcp_13/ (2) In the week preceding the summer school, there will be a conference "Quantum Monte Carlo in the Apuan Alps" at the same venue which also has a few spaces available. This year's event has a special theme - the 'relationship between QMC and density functional theory', so DFT specialists will be especially welcome. See: http://www.vallico.net/tti/qmcitaa_13/ Please do contact me if you wish to attend either of these events. (3) Last week we opened up a new website called 'The Casino Forum' - a discussion forum for quantum monte Carlo, CASINO, and related issues in computational electronic structure theory. You can find it at: http://www.vallico.net/casino-forum The forum is readable by anyone, but if you wish to make your own posts please read 'How to use these forums' in the General Announcements section, then press 'Register' using the button at the top right. We respectfully request that you register with your real name (e.g. 'Albert Einstein'). Enjoy! Best wishes, Mike