From owner-chemistry@ccl.net Fri Mar 11 01:00:00 2011 From: "sobereva sobjubao:-:yahoo.com.cn" To: CCL Subject: CCL: Multiwfn 2.0 released Message-Id: <-44109-110311005640-25457-b5jV6HPwIGkbk8FWemJGzw:_:server.ccl.net> X-Original-From: sobereva Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Fri, 11 Mar 2011 13:56:27 +0800 (CST) MIME-Version: 1.0 Sent to CCL by: sobereva [sobjubao===yahoo.com.cn] Hello I have contacted W. Zou (the author of molden2wfn), he told me the latest version of molden2wfn have been renamed to molden2aim, and the program is now available at http://people.smu.edu/wzou/program/index.html Best regards, ------------ Tian Lu sobereva===sina.com Institute of chemical and biological technology, University of Science and Technology Beijing, China ------------ --- On Thu, 3/10/11, Nuno A. G. Bandeira nuno.bandeira:+:ist.utl.pt wrote: > From: Nuno A. G. Bandeira nuno.bandeira:+:ist.utl.pt > Subject: CCL: Multiwfn 2.0 released > To: "Lu, Tian " > Date: Thursday, March 10, 2011, 11:44 PM > > Sent to CCL by: "Nuno A. G. Bandeira" > [nuno.bandeira]=[ist.utl.pt] > Dear Tian Lu, > > Thank you for your program and I take a keen interest in > it. > > The auxiliary program molden2wfn leads to a forum in > chinese and there seems to be no download link from what I > see with google translator. > > Could you make this program available through your site ? > Thanks. > > Best wishes, > Nuno > > -- Nuno A. G. Bandeira, AMRSC > Departamento de Química Física i Inorgánica > Despatx 207, N4 - Universitat Rovira i Virgili > Campus Sescelades, Carrer Marcel.lí Domingo > 43007 Tarragona - SPAIN > -- > > > > -= This is automatically added to each message by the > mailing script =- > To recover the email address of the author of the message, > please change > the strange characters on the top line to the === sign. You > can also> > E-mail to subscribers: CHEMISTRY===ccl.net > or use: >      http://www.ccl.net/cgi-bin/ccl/send_ccl_message > > E-mail to administrators: CHEMISTRY-REQUEST===ccl.net > or use >      http://www.ccl.net/cgi-bin/ccl/send_ccl_message > > Subscribe/Unsubscribe:     >      http://www.ccl.net/spammers.txt> > > From owner-chemistry@ccl.net Fri Mar 11 02:41:00 2011 From: "neeraj misra neerajmisra[*]hotmail.com" To: CCL Subject: CCL: Gar2ped Message-Id: <-44110-110311024025-2950-ITTQdtb08NrjJge69yAzrA . server.ccl.net> X-Original-From: "neeraj misra" Date: Fri, 11 Mar 2011 02:40:23 -0500 Sent to CCL by: "neeraj misra" [neerajmisra() hotmail.com] DEAR CCLER'S PLEASE LET ME KNOW HOW TO INSTALL GAR2PED PROGRAM ON FEDORA CORE OR UBUNTU.IT SEEMS SOMETHING IS MISSING IN THE PACKAGE(DOWNLOADED FROM CCL ARCHIVES).PLEASE DIRECT ME ... THANKS IN ADVANCE NM From owner-chemistry@ccl.net Fri Mar 11 08:00:01 2011 From: "Alfred Gil Arranz agil^^^cesca.cat" To: CCL Subject: CCL: IR intensities from VASP Message-Id: <-44111-110311030313-16134-EM1GEjDfj4PfCJCVOoWgFA[]server.ccl.net> X-Original-From: Alfred Gil Arranz Content-Transfer-Encoding: 7bit Content-Type: text/html; charset=ISO-8859-15 Date: Fri, 11 Mar 2011 09:03:03 +0100 MIME-Version: 1.0 Sent to CCL by: Alfred Gil Arranz [agil!A!cesca.cat] Dear Ralf,

Some years ago, I did a graphical tool to analyze the output of vasp, which included infrared intensities. The point is that there are two important limitations. First, it only works for 4.5 version, so a revision of the code is needed. And second, I was only interested in adsorption of molecules on surfaces, in the adsorbate vibrational modes perpendicular to surface to be precise. Therefore, several approximations were applied to obtain the relative intensities of the modes. You can see how it looks at chapter 10 of my doctoral thesis (in Spanish, sorry :-( ) (http://www.tesisenxarxa.net/index.html and search by Author).

To be honest, I need to recover the code to remember the algorithm that calculates the intensities. So, if that limitations are ok to you, please let me know and I'll try to find out the information.

Best regards,

Alfred Gil

Al 10/03/11 16:15, En/na Ralf Tonner ralf.tonner%googlemail.com ha escrit:

Sent to CCL by: Ralf Tonner [ralf.tonner(!)googlemail.com]
Dear CCL-members,

in moving from molecular quantum chemistry to surface and solid state problems I am investigating vibrational properties of molecular crystals with VASP.
Now I would like to extract the infrared intensities of the respective modes but this is unfortunately not given directly.

Is anyone out there with experience in extracting IR intensities from VASP calculations ?

Thank you in advance,
Ralf.


From owner-chemistry@ccl.net Fri Mar 11 08:45:00 2011 From: "S Sanchez lcqsigi]-[hotmail.com" To: CCL Subject: CCL: Frequency scaling factor for PBE0 and Sadlej's basis sets Message-Id: <-44112-110311084336-31408-UpOvAv3pUx4OZIgXcZ0gZg,,server.ccl.net> X-Original-From: "S Sanchez" Date: Fri, 11 Mar 2011 08:43:34 -0500 Sent to CCL by: "S Sanchez" [lcqsigi+/-hotmail.com] Dear CCLers, Is anyone aware of a recent publication/document that reports the scaling factor that is used to match the experimental and calculated vibrational-frequencies when the PBE0 functional and Sadlej's basis-set are used? Thanks, SS From owner-chemistry@ccl.net Fri Mar 11 09:20:00 2011 From: "S Sanchez lcqsigi#gmail.com" To: CCL Subject: CCL: Frequency scaling factor for PBE0 and Sadlej's basis sets Message-Id: <-44113-110311083519-26127-Qb7itTntkoTOUqQkH/hMxg%%server.ccl.net> X-Original-From: "S Sanchez" Date: Fri, 11 Mar 2011 08:35:18 -0500 Sent to CCL by: "S Sanchez" [lcqsigi[-]gmail.com] Dear CCLers, Is anyone aware of a recent publication/document that reports the scaling factor that is used to match the experimental and calculated vibrational-frequencies when the PBE0 functional and Sadlej's basis-set are used? Thanks, SS From owner-chemistry@ccl.net Fri Mar 11 13:52:00 2011 From: "Jason Swails swails%%qtp.ufl.edu" To: CCL Subject: CCL: Gar2ped Message-Id: <-44114-110311134922-10580-XxWg+v3RceloXUtyP6Yk3g : server.ccl.net> X-Original-From: Jason Swails Content-Type: multipart/alternative; boundary=20cf304346e617624e049e396b9b Date: Fri, 11 Mar 2011 10:49:13 -0800 MIME-Version: 1.0 Sent to CCL by: Jason Swails [swails*qtp.ufl.edu] --20cf304346e617624e049e396b9b Content-Type: text/plain; charset=ISO-8859-1 Find out how to install g77 on your particular machine (google helps a lot here). Then edit the makefile to use g77 as the compiler. gfortran will not work (it doesn't like some of the outdated syntax). Alternatively, ifort works fine if you have that. Another option is to make a symlink named f77 (somewhere in your path) that points to g77 or ifort: this allows you to build gar2ped with "make" instead of having to modify the makefile. Good luck, Jason On Thu, Mar 10, 2011 at 11:40 PM, neeraj misra neerajmisra[*]hotmail.com < owner-chemistry%%ccl.net> wrote: > > Sent to CCL by: "neeraj misra" [neerajmisra() hotmail.com] > DEAR CCLER'S > PLEASE LET ME KNOW HOW TO INSTALL GAR2PED PROGRAM ON FEDORA > CORE OR UBUNTU.IT SEEMS SOMETHING IS MISSING IN THE PACKAGE(DOWNLOADED > FROM CCL ARCHIVES).PLEASE DIRECT ME ... > > THANKS IN ADVANCE > NM> > > -- Jason M. Swails Quantum Theory Project, University of Florida Ph.D. Graduate Student 352-392-4032 --20cf304346e617624e049e396b9b Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Find out how to install g77 on your particular mach= ine (google helps a lot here).=A0 Then edit the makefile to use g77 as the = compiler.=A0 gfortran will not work (it doesn't like some of the outdat= ed syntax).=A0 Alternatively, ifort works fine if you have that.

Another option is to make a symlink named f77 (somewhere in your path) = that points to g77 or ifort: this allows you to build gar2ped with "ma= ke" instead of having to modify the makefile.

Good luck,
Jason

On Thu, Mar 10, 2011 at 11:4= 0 PM, neeraj misra neerajmisra[*]hotmail.com= <owner= -chemistry%%ccl.net> wrote:

Sent to CCL by: "neeraj =A0misra" [neerajmisra() hotmail.com]
DEAR CCLER'S
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 PLEASE LET ME KNOW HOW TO INSTALL GAR2PED = PROGRAM ON FEDORA CORE OR UB= UNTU.IT SEEMS SOMETHING IS MISSING IN THE PACKAGE(DOWNLOADED FROM CCL A= RCHIVES).PLEASE DIRECT ME ...

THANKS IN ADVANCE
NM



-=3D This is automatically added to each message by the mailing script =3D-=
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--
Jason M. Swails
Quan= tum Theory Project,
University of Florida
Ph.D. Graduate Student
3= 52-392-4032
--20cf304346e617624e049e396b9b-- From owner-chemistry@ccl.net Fri Mar 11 16:09:01 2011 From: "Carlos Simmerling carlos.simmerling%a%gmail.com" To: CCL Subject: CCL: Amber Training Workshop in Europe Message-Id: <-44115-110311135204-15405-wdVJ8jfN4OaM52EZQYgxpQ:server.ccl.net> X-Original-From: "Carlos Simmerling" Date: Fri, 11 Mar 2011 13:52:02 -0500 Sent to CCL by: "Carlos Simmerling" [carlos.simmerling%%gmail.com] Dear All, I would like to bring your attention to an upcoming AMBER training workshop that will be hosted at the Barcelona Supercomputing Center in Barcelona, Spain from May 3rd to 6th 2011. A flyer describing the workshop and additional information and registration forms can be found at the following website: http://mmb.irbbarcelona.org/amber2011/index.htm The registration deadline is April 1st 2011. The workshop is open to everyone although preference will be given to students and postdocs who are beginning to learn Molecular Dynamics and how to use the AMBER software. Please feel free to pass this information along to anybody you feel may be interested. From owner-chemistry@ccl.net Fri Mar 11 18:33:01 2011 From: "Piotr Nowak omenthegreat() gmail.com" To: CCL Subject: CCL: SSB-D functional and reaction barriers Message-Id: <-44116-110311183151-5007-XhWfgZGmbWKvyOrJiHYGhw+/-server.ccl.net> X-Original-From: Piotr Nowak Content-Type: multipart/alternative; boundary=90e6ba6e8c4452d339049e3d5d19 Date: Sat, 12 Mar 2011 00:31:42 +0100 MIME-Version: 1.0 Sent to CCL by: Piotr Nowak [omenthegreat_+_gmail.com] --90e6ba6e8c4452d339049e3d5d19 Content-Type: text/plain; charset=ISO-8859-1 Dear all, It has been shown that SSB-D functional gives excellent results for Sn2 reactions. This behavior is easy to explain because the functional has been optimized using energetics and barriers of those reactions. I haven't found any comprehensive benchmark including SSB-D, so here comes my question: how accurate is it for the barriers of other reactions? I am especially interested in cycloaddition reactions (e.g. Diels-Alder, 1,3-dipolar, etc.). Does anyone have experience with this functional in these cases? Can SSB-D compete with other cutting-edge functionals like M05 and M06 families? Best regards, Piotr Nowak -- Piotr Nowak PhD student University of Groningen Stratingh Institute for Chemistry Nijenborgh 4 9747 AG Groningen The Netherlands http://www.google.com/profiles/omenthegreat --90e6ba6e8c4452d339049e3d5d19 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear all,

It ha= s been shown that SSB-D functional gives excellent results for Sn2 reaction= s. This behavior is easy to explain because the functional has been optimiz= ed using energetics and barriers of those reactions. I haven't found an= y comprehensive benchmark including SSB-D, so here comes my question: how a= ccurate is it for the barriers of other reactions? I am especially interest= ed in cycloaddition reactions (e.g. Diels-Alder, 1,3-dipolar, etc.). Does a= nyone have experience with this functional in these cases? Can SSB-D compet= e with other cutting-edge functionals like M05 and M06 families?

Best regards,
Piotr Nowak
--
Piotr Nowak
PhD student
Univer= sity of Groningen
Stratingh Institute for Chemistry=A0
Nijenborgh 4
9747 AG Groningen
The Netherlands
http://www.google.com/profiles/omenthegreat
--90e6ba6e8c4452d339049e3d5d19--