From owner-chemistry@ccl.net Thu Nov 8 04:29:00 2012 From: "Dhurairajan Senthilnathan zenthil03+/-yahoo.co.in" To: CCL Subject: CCL: Problem with spin assignment Message-Id: <-47866-121108042743-13934-/XpCIFhiSbd64I78zd8lHw\a/server.ccl.net> X-Original-From: "Dhurairajan Senthilnathan" Date: Thu, 8 Nov 2012 04:27:42 -0500 Sent to CCL by: "Dhurairajan Senthilnathan" [zenthil03||yahoo.co.in] Dear CCLers Greetings. I have encountered repeat error message with spin assignment of bi-nuclear complex system in jaguar calculation. I have given the error message below. >>>>> Detected organometallic complex with multiple separated TM atoms. ERROR: fatal error -- debug information follows Unsure how to assign charge and multiplicity to fragments. You could benefit from a high-quality initial guess if you specify charges, oxidation states and unpaired electrons/spins in an &atomic section of your input >>>>> your suggestions and help will be very much useful for me thanking you sincerely senthilnathan From owner-chemistry@ccl.net Thu Nov 8 06:07:01 2012 From: "Jean Jules FIFEN julesfifen|-|gmail.com" To: CCL Subject: CCL:G: Counterpoise and SCRF together in Gaussian09 Message-Id: <-47867-121108060553-16288-EPKLXtJv1QG+s2AhKEAYZQ###server.ccl.net> X-Original-From: Jean Jules FIFEN Content-Type: text/plain; charset=ISO-8859-1 Date: Thu, 8 Nov 2012 12:05:44 +0100 MIME-Version: 1.0 Sent to CCL by: Jean Jules FIFEN [julesfifen],[gmail.com] Up to now, It is not possible. On 07/11/2012, Rupashree Ray shyama.tum(a)gmail.com wrote: > > Sent to CCL by: "Rupashree Ray" [shyama.tum*gmail.com] > Hi, > > Can one do counterpoise correction along with SCRF(PCM) in Gaussian09? > I searched the web, the latest from 2011 discussion in ccl says it is not > possible. > Just wondering if the issue has been resolved by now? > Anyone has idea on this, please suggest. > > Thanks > Rupashree> > > -- Jules. From owner-chemistry@ccl.net Thu Nov 8 08:41:00 2012 From: "Rene Thomsen rthomsen###clcbio.com" To: CCL Subject: CCL: CLC bio releases Molegro Virtual Docker 5.5 Message-Id: <-47868-121108072458-24229-qc6mGLtWiVMCN/s3fG5ieA^^server.ccl.net> X-Original-From: "Rene Thomsen" Date: Thu, 8 Nov 2012 07:24:57 -0500 Sent to CCL by: "Rene Thomsen" [rthomsen _ clcbio.com] Aarhus, Denmark -- November 8th, 2012 -- CLC bio is pleased to announce a new release of Molegro Virtual Docker, an integrated platform for computational drug design available for Windows, Linux, and Mac OS X. Molegro Virtual Docker offers high-quality protein-ligand docking based on novel optimization techniques combined with a user interface experience focusing on usability and productivity. New features in version 5.5: * A new 'Energy Maps' tool provides volumetric visualization of protein force fields. This makes it possible to understand why a compound interacts with a given receptor, and may provide insights on how to improve the binding. * We also added a new execution mode in the Docking Wizard: 'Run Docking in Multiple Processes'. This makes it possible to run medium sized jobs on a local machine, while utilizing multiple CPU cores and even multiple GPU graphics cards. For large jobs on multiple machines, Molegro Virtual Grid should still be used. * The ray-tracer has been improved to more closely match the live 3D view output. This makes it possible to create high resolution renderings of the 3D view. * Minor user interface improvements and bug fixes. Existing customers may download Molegro Virtual Docker 5.5 from http://www.molegro.com/restricted/ If you want to try Molegro Virtual Docker, a 30-days trial is available from http://www.clcbio.com/products/molegro-virtual-docker/ For more information contact: Lasse Grlitz, VP of Communications Phone: +1 (617) 765-0687 E-mail: lgoerlitz+*+clcbio.com About CLC bio: http://www.clcbio.com/about From owner-chemistry@ccl.net Thu Nov 8 10:51:00 2012 From: "stefano evangelisti stefano%a%fci.unibo.it" To: CCL Subject: CCL: SIMPS 2013 Workshop announcement Message-Id: <-47869-121108091913-13962-YmmI2mdmh04vSPfK74ridw..server.ccl.net> X-Original-From: stefano evangelisti Content-Type: multipart/alternative; boundary=001636b432323a04ad04cdfc8478 Date: Thu, 8 Nov 2012 15:19:00 +0100 MIME-Version: 1.0 Sent to CCL by: stefano evangelisti [stefano^-^fci.unibo.it] --001636b432323a04ad04cdfc8478 Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D Announcement =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D Dear Colleagues, this is the first announcement for the Theoretical Chemistry for Periodic Systems: Systematically Improvable Electronic Structure Methods (SIMPS2013) workshop which will take place in Ax-les-Thermes on 11-15 February 2013. Scientific aspects --------------------- The aim of this Workshop is to give an overview of the theoretical methods for periodic systems, in particular ab initio ones, that can be applied to the study of the ground state properties and the electronic structure of system= s that require the use of wavefunction based correlation methods for accurate results. Besides three-dimensional bulk properties an emphasis is put on low- dimensional systems (e.g. graphene nano-islands, atomic chains, surfaces). In this context, at the border between micro-electronics and molecular electronics, a wide spectrum of methods will be considered, going from (Full) Configuration Interaction to the simple H=FCckel method, passing by differe= nt local correlation methods like CRYSCOR and the Method of Increments, and other techniques. Each approach will be introduced by pedagogical lecture concerning the basi= s of the method, and giving practical and recent examples of applications to specific systems. We also planned a session devoted to the practical calculation of electronic properties of the materials investigated. This meeting is aimed to give an overview of theoretical methods going beyond DFT for this kind of systems. For this reason, it is open to people that like to improve their knowledge about these methods, in particular to PhD students that are expected to work on this field. The young scientist, especially th= e PhD students attending the workshop are encouraged to present their own research in contributed talks. Preliminary list of confirmed invited speakers ---------------------------------------------- Dirk Andrae - Berlin Isabelle Baraille =96 Pau Stefano Evangelisti -Toulouse Karin Fink - Karslruhe Andreas Grueneis - Wien Fred Manby =96 Bristol Lorenzo Maschio - Torino Ricardo Mata - G=F6ttingen Daniel Maynau - Toulouse Antonio Monari - Nancy Carsten Mueller - Berlin Roberto Orlando - Torino Romuald Poteau - Toulouse Peter Reinhardt - Paris Martin Sch=FCtz =96 Regensburg Hermann Stoll - Stuttgart Denys Usvyat - Regensburg Elena Voloshina - Berlin About the venue ----------------------- The workshop will take place in the Ax-Bonascre skiing resort located in th= e French Pyr=E9n=E9es (Ari=E8ge). Some time will be reserved for extra scient= ific activities. The registration fees will amount roughly from 350=80 to 550=80 (depending = on the type of room) all inclusive from Monday to Friday. As the number of places is limited, reservation will be done on a first in/first served basis. There are also a few possibilities of sponsorship for students. More details can be found on the workshop web site www.irsamc.ups-tlse.fr/simps2013 This workshop is supported by the RFCT (R=E9seau Fran=E7ais de Chimie Th=E9= orique) and the ANR/DFG research organizations. The organizers: Thierry Leininger and Stefano Evangelisti (Toulouse), Antonio Monari (Nancy), Dirk Andrae and Beate Paulus (Berlin) =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D --001636b432323a04ad04cdfc8478 Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0= =A0 =A0 =A0 =A0 Announcement
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D


Dear Colleagues,


this is the first announcement for the

Theoretical Chemistry for Periodic Systems: Systematically Improvable
Electronic Structure Methods (SIMPS2013) workshop

which will take place in Ax-les-Thermes on 11-15 February 2013.

Scientific aspects
---------------------
The aim of this Workshop is to give an overview of the theoretical methods = for
periodic systems, in particular ab initio ones, that can be applied to the<= br> study of the ground state properties and the electronic structure of system= s
that require the use of wavefunction based correlation methods for accurate=
results. Besides three-dimensional bulk properties an emphasis is put on lo= w-
dimensional systems (e.g. graphene nano-islands, atomic chains, surfaces).<= br> In this context, at the border between micro-electronics and molecular
electronics, a wide spectrum of methods will be considered, going from (Ful= l)
Configuration Interaction to the simple H=FCckel method, passing by differe= nt
local correlation methods like CRYSCOR and the Method of Increments, and ot= her
techniques.
Each approach will be introduced by pedagogical lecture concerning the basi= s
of the method, and giving practical and recent examples of applications to<= br> specific systems. We also planned a session devoted to the practical
calculation of electronic properties of the =A0materials investigated.

This meeting is aimed to give an overview of theoretical methods going beyo= nd
DFT for this kind of systems. For this reason, it is open to people that li= ke
to improve their knowledge about these methods, in particular to PhD studen= ts
that are expected to work on this field. The young scientist, especially th= e
PhD students attending the workshop are encouraged to present their own
research in contributed talks.

Preliminary list of confirmed invited speakers
----------------------------------------------
=A0 =A0 =A0 =A0 =A0Dirk Andrae - Berlin
=A0 =A0 =A0 =A0 =A0Isabelle Baraille =96 Pau
=A0 =A0 =A0 =A0 =A0Stefano Evangelisti -Toulouse
=A0 =A0 =A0 =A0=A0 Karin Fink - Karslruhe
=A0 =A0 =A0 =A0 =A0Andreas Grueneis - Wien
=A0 =A0 =A0 =A0 =A0Fred Manby =96 Bristol
=A0 =A0 =A0 =A0 =A0Lorenzo Maschio - Torino
=A0 =A0 =A0 =A0 =A0Ricardo Mata - G=F6ttingen
=A0 =A0 =A0 =A0 =A0Daniel Maynau - Toulouse
=A0 =A0 =A0 =A0 =A0Antonio Monari - Nancy
=A0 =A0 =A0 =A0 =A0Carsten Mueller - Berlin
=A0 =A0 =A0 =A0 =A0Roberto Orlando - Torino
=A0 =A0 =A0 =A0 =A0Romuald Poteau - Toulouse
=A0 =A0 =A0 =A0 =A0Peter Reinhardt - Paris
=A0 =A0 =A0 =A0 =A0Martin Sch=FCtz =96 Regensburg
=A0 =A0 =A0 =A0 =A0Hermann Stoll - Stuttgart
=A0 =A0 =A0 =A0 =A0Denys Usvyat - Regensburg
=A0 =A0 =A0 =A0 =A0Elena Voloshina - Berlin

About the venue
-----------------------
The workshop will take place in the Ax-Bonascre skiing resort located in th= e
French Pyr=E9n=E9es (Ari=E8ge). Some time will be reserved for extra scient= ific
activities.

The registration fees will amount roughly from 350=80 to 550=80 (depending = on the
type of room) all inclusive from Monday to Friday. As the number of places = is
limited, reservation will be done on a first in/first served basis. There a= re
also a few possibilities of sponsorship for students.

More details can be found on the workshop web site


=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 www.irsamc.ups-tlse.fr/simps2= 013


This workshop is supported by the RFCT (R=E9seau Fran=E7ais de Chimie Th=E9= orique)
and the ANR/DFG research organizations.


The organizers:

=A0 =A0 =A0 =A0 Thierry Leininger and Stefano Evangelisti (Toulouse), Anton= io Monari (Nancy),
=A0=A0=A0=A0=A0=A0=A0 Dirk Andrae and Beate Paulus (= Berlin)

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D


--001636b432323a04ad04cdfc8478-- From owner-chemistry@ccl.net Thu Nov 8 11:26:00 2012 From: "Jos Roberto dos Santos Politi politi .. unb.br" To: CCL Subject: CCL:G: G03 calculation Message-Id: <-47870-121108083916-29700-MpVT5GWsqZ1k0NgZCcSLdQ[*]server.ccl.net> X-Original-From: "Jos Roberto dos Santos Politi" Date: Thu, 8 Nov 2012 08:39:15 -0500 Sent to CCL by: "Jos Roberto dos Santos Politi" [politi]~[unb.br] Dear all, Somebody knows how to perform a G03 calculation without optimization? Thanks in advance. From owner-chemistry@ccl.net Thu Nov 8 13:18:00 2012 From: "eurisco1(a)pochta.ru" To: CCL Subject: CCL:G: G03 calculation Message-Id: <-47871-121108121517-1961-mEoY284a/x0IXczRZW8B/Q..server.ccl.net> X-Original-From: Content-Transfer-Encoding: 8bit Content-Type: text/plain; format=flowed; charset="koi8-r"; reply-type=original Date: Thu, 8 Nov 2012 21:15:03 +0400 MIME-Version: 1.0 Sent to CCL by: [eurisco1|a|pochta.ru] Hello Jos Roberto dos Santos Politi, It is very simple - just use keyword SP instead of keyword Opt. Sincerely, Ol Ga -----Исходное сообщение----- > From: Jos Roberto dos Santos Politi politi .. unb.br Sent: Thursday, November 08, 2012 5:39 PM To: Ga, Ol Subject: CCL:G: G03 calculation Sent to CCL by: "Jos Roberto dos Santos Politi" [politi]~[unb.br] Dear all, Somebody knows how to perform a G03 calculation without optimization? Thanks in advance.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt