From owner-chemistry@ccl.net Tue Jan 19 00:36:00 2010 From: "Mike Towler mdt26|cam.ac.uk" To: CCL Subject: CCL: Quantum Monte Carlo Workshop - Tuscany, Italy Message-Id: <-41073-100118194353-13082-GNMRUcyRUaIRAk0WnAy9kw^server.ccl.net> X-Original-From: "Mike Towler" Date: Mon, 18 Jan 2010 19:43:50 -0500 Sent to CCL by: "Mike Towler" [mdt26||cam.ac.uk] WORKSHOP ANNOUNCEMENT "Quantum Monte Carlo in the Apuan Alps VI" ========================================= Sat 24th July - Sat 31st July 2010 Towler Institute, Vallico Sotto, Tuscany, Italy http://www.vallico.net/tti/tti.html A4 POSTER FOR THE WORKSHOP AVAILABLE HERE : http://www.tcm.phy.cam.ac.uk/~mdt26/tti_c_poster_2010.png Continuing the series of alternative and very informal meetings at this venue, the Cambridge University Theory of Condensed Matter group is organizing a sixth International Workshop to discuss the development and application of the continuum quantum Monte Carlo method in condensed matter physics and quantum chemistry. The conference will take place in our 16th Century monastery in the mediaeval high mountain village of Vallico Sotto (in the Tuscan Apuan Alps near the beautiful Italian city of Lucca). The normal format for these events involves formal presentations being restricted to the mornings, with the afternoons left free for relaxed discussion and participation in activities. For the young and vigorous, we organize mountain walks, caving and other healthy outdoor exercise, whilst the unfit and elderly might enjoy artistic tours, city visits, and gentle country strolls, with all participants reuniting in the evening for excellent Tuscan dinners in local restaurants. The monastery is a unique venue where the community spirit and magnificent location have inspired memorable meetings in the past. This year's workshop will involve up to 40 people, all accommodated on site. Many speakers will be specifically invited, but anyone who feels that they have something to contribute and who wishes to attend the event is most welcome to contact the organizers (Mike Towler: mdt26 at cam.ac.uk) for further details. There is no charge either for attendance at the conference or accommodation, though donations to cover our costs are very welcome. FURTHER DETAILS/PHOTOS/MATERIAL FROM PREVIOUS WORKSHOPS ACCESSIBLE ON TTI WEB PAGE - CLICK THE 'PUBLIC EVENTS' LINK. TTI CURRENTLY TAKING BOOKINGS FOR THE HOSTING OF CONFERENCES, SCHOOLS AND GROUP MEETINGS IN EASTER/SUMMER 2010. Enquiries to mdt26 at cam.ac.uk . From owner-chemistry@ccl.net Tue Jan 19 01:11:00 2010 From: "Mike Towler mdt26]*[cam.ac.uk" To: CCL Subject: CCL: Quantum Monte Carlo Summer School - Tuscany, Italy Message-Id: <-41074-100118194026-11628-ixkCTrP3PoL0qHNzRisrCw**server.ccl.net> X-Original-From: "Mike Towler" Date: Mon, 18 Jan 2010 19:40:23 -0500 Sent to CCL by: "Mike Towler" [mdt26++cam.ac.uk] SUMMER SCHOOL ANNOUNCEMENT "Quantum Monte Carlo and the CASINO program V" =============================================== Sun 1st August - Sun 8th August 2010 Apuan Alps Centre for Physics /./ TTI, Vallico Sotto, Tuscany, Italy http://www.vallico.net/tti/tti.html A4 POSTER FOR THE SCHOOL AVAILABLE HERE : http://www.tcm.phy.cam.ac.uk/~mdt26/poster.png The fifth international summer school in the series "Quantum Monte Carlo and the CASINO program" will take place during August 2010 at the TTI monastery in the Tuscan Apuan Alps in Italy, organized and hosted by members of Cambridge University physics department's Theory of Condensed Matter Group. The aim of the school is to give students a thorough introduction to quantum Monte Carlo as a method for performing high-quality calculations of the electronic structure of atoms, molecules, and materials. The course is designed for young quantum chemists or theoretical physicists who have no previous experience with this technique, though anyone interested is welcome to take part. The monastery is a unique venue where the community spirit and magnificent location have inspired memorable workshops in the past. It is a delightful 16th century building incorporating an ancient church, and is situated in the isolated but spectacular setting of the Tuscan mountain village of Vallico Sotto. The church is fully equipped with relevant presentation and computer technology, and all accommodation is on-site. As with all events at the Institute, formal lectures are restricted to the mornings, and participants are given the freedom and space to think and to contemplate and discuss the issues at hand. In addition to hands-on exercises, a programme of healthy recreational activities will be organized in the afternoons, and it is hoped that by following this strict regime, together with breathing clean mountain air and by preparing and sampling fine Tuscan cuisine, the participant will be able to return home mentally and physically refreshed as well as better informed. Describing the complex behaviour of materials at the atomic level requires a sophisticated description of the correlated motion of the electrons. Quantum Monte Carlo (QMC) is an increasingly popular and explicitly many-body method with the unusual capability of yielding highly accurate results whilst also exhibiting a very favourable scaling of computational cost with system size. Over the last eighteen years, the Cambridge group have been researching QMC methods and we have created a powerful, general computer program - CASINO - to carry out the calculations. The school will focus both on the basic theory of QMC and on more advanced practical techniques, and will include a thorough introduction to the CASINO program. A background in density functional theory or similar - though not essential - is normally thought to be useful. Instructors will include the main authors of the CASINO program (Dr. Mike Towler, Dr. Neil Drummond and Dr. Pablo Lopez Rios) and possibly others. Participants would normally need to book a flight to Pisa airport from where onward transportation will be arranged (though other destinations are possible). Details of previous schools - including photographs - are available under the PUBLIC EVENTS link on the TTI web site. Interested students should email Mike Towler (mdt26 at cam.ac.uk) for registration and further details. ======================================================================== NB: TTI IS AVAILABLE FOR HOSTING EVENTS THROUGHOUT THE YEAR - PLEASE ASK ======================================================================== From owner-chemistry@ccl.net Tue Jan 19 05:13:01 2010 From: "yahoo.com" To: CCL Subject: CCL:G: coordinates in Gaussian Message-Id: <-41075-100119044623-20331-SvwO3v9EYYlNm2dkATHRnw^^^server.ccl.net> X-Original-From: yahoo.com> Content-Type: multipart/alternative; boundary="0-1024991719-1263891029=:31530" Date: Tue, 19 Jan 2010 00:50:29 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: yahoo.com] --0-1024991719-1263891029=:31530 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Thank you, but I need the Zmatrix. The standard matrix is in cartesian. --- On Sat, 1/16/10, xunlei ding dingxunlei%gmail.com wrote: > From: xunlei ding dingxunlei%gmail.com Subject: CCL:G: coordinates in Gaussian To: yahoo.com> Date: Saturday, January 16, 2010, 1:56 AM Hi,=0A=C2=A0=0AYou may try to find the "=C2=A0Standard orientation" in the = Gaussian output file to see whether the coordinates below it is what you wa= nt.=0A=C2=A0=0ADing=0A =C2=A0=0A2010/1/15 ahoo.com =0A=0A=0A=0A=0ADear All, I have a molecular system consist of a number of molecules. When I do the g= eometrical optimization in Gaussian, the molecule is also symmetrized and t= he coordinates are changed when viewing in Gausview; however, when saving t= he result as a new jgf=C2=A0 file(in Gaiusview) the coordinates are saved t= he same as the input (not symmetrized). I can=C2=A0 use the symmetrization = option in Gausview and=C2=A0 use the reconnected Zmatrix but its a little t= ime consuming. How can I directly do it in Gaussian? =0A Thank you --=20 ------------------------------------------------------ Xun-Lei Ding (=E4=B8=81=E8=BF=85=E9=9B=B7) Associate Research Professor of Physical Chemistry, Ph.D =0AState Key Lab for Struct. Chem. of Unstable and Stable Species Institute of Chemistry, Chinese Academy of Sciences Zhongguancun North First Street 2=EF=BC=8C Beijing 100190, P. R. China Phone 86-10-62568330 Fax =C2=A0 86-10-62559373 =0A=0A=0A=0A --0-1024991719-1263891029=:31530 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
Thank you, but I need the Zmatrix. The standa= rd matrix is in cartesian.

--- On Sat, 1/16/10, xunlei ding dingx= unlei%gmail.com <owner-chemistry_+_ccl.net> wrote:

From: xunlei ding dingxunlei%gmail.com <owner-che= mistry_+_ccl.net>
Subject: CCL:G: coordinates in Gaussian
To: "yahoo.com>
Date: Saturday, Janua= ry 16, 2010, 1:56 AM

Hi,
=0A 
=0A
You may try to find the " Standard orientation" i= n the Gaussian output file to see whether the coordinates below it is what = you want.
=0A
 
=0A
Ding
=0A

 =0A
2010/1/15 -yahoo.com = <owner-chemistry-,-ccl.net>
=0A
=0A=0A=0A=0A
Dear All,
I = have a molecular system consist of a number of molecules. When I do the geo= metrical optimization in Gaussian, the molecule is also symmetrized and the= coordinates are changed when viewing in Gausview; however, when saving the= result as a new jgf  file(in Gaiusview) the coordinates are saved the= same as the input (not symmetrized). I can  use the symmetrization op= tion in Gausview and  use the reconnected Zmatrix but its a little tim= e consuming. How can I directly do it in Gaussian?
=0A
Thank you
<= /td>




-= -
------------------------------------------------------
Xun-Lei Din= g (=E4=B8=81=E8=BF=85=E9=9B=B7)
Associate Research Professor of Physical= Chemistry, Ph.D
=0AState Key Lab for Struct. Chem. of Unstable and Stab= le Species
Institute of Chemistry, Chinese Academy of Sciences
Zhongg= uancun North First Street 2=EF=BC=8C
Beijing 100190, P. R. China
Phon= e 86-10-62568330
Fax   86-10-62559373
=0A

=0A=0A --0-1024991719-1263891029=:31530-- From owner-chemistry@ccl.net Tue Jan 19 14:03:00 2010 From: "Amir Taghavi amir_taghavi14]*[yahoo.com" To: CCL Subject: CCL: Radial Distribution Function g(r)? Message-Id: <-41076-100119125221-20269-1rivS2WCoojV8OKI6LgONA[]server.ccl.net> X-Original-From: "Amir Taghavi" Date: Tue, 19 Jan 2010 12:52:15 -0500 Sent to CCL by: "Amir Taghavi" [amir_taghavi14 a yahoo.com] Hi, Should always the limit of Radial Distribution Function (RDF) reach the value of 1, if it is so, why? Best From owner-chemistry@ccl.net Tue Jan 19 22:33:01 2010 From: "Alavi, Saman Saman.Alavi\a/nrc-cnrc.gc.ca" To: CCL Subject: CCL: Radial Distribution Function g(r)? Message-Id: <-41077-100119202812-15945-E+3cQ6fhyu5EtGHTo3uCfg**server.ccl.net> X-Original-From: "Alavi, Saman" Content-Language: en-CA Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="us-ascii" Date: Tue, 19 Jan 2010 19:55:36 -0500 MIME-Version: 1.0 Sent to CCL by: "Alavi, Saman" [Saman.Alavi * nrc-cnrc.gc.ca] Dear Amir, The RDF shows the ratio of the local density near a central atom (or site) = as compared to the bulk density of the material. For fluids, as we go furth= er away from the center, any short range spatial correlations between the p= osition of the atom and atoms on neighbouring molecules is destroyed and th= e neighbourhood density approaches that of the bulk and the RDF approaches = 1. Quantitative features can be seen in Statistical Mechanics texts. For perfect solids, spatial correlations are maintained over all distances = and the RDF behaves differently. For nanoparticles and near surfaces, the R= DFs will also have different behaviours as we move out of the homogenous ph= ase.=20 Hope this is helpful. Regards, Saman=20 ________________________________________ > From: owner-chemistry+saman.alavi=3D=3Dnrc.ca-.-ccl.net [owner-chemistry+sama= n.alavi=3D=3Dnrc.ca-.-ccl.net] On Behalf Of Amir Taghavi amir_taghavi14]*[yah= oo.com [owner-chemistry-.-ccl.net] Sent: January 19, 2010 12:52 PM To: Alavi, Saman Subject: CCL: Radial Distribution Function g(r)? Sent to CCL by: "Amir Taghavi" [amir_taghavi14 a yahoo.com] Hi, Should always the limit of Radial Distribution Function (RDF) reach the val= ue of 1, if it is so, why? Best -=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt=