From owner-chemistry@ccl.net Sat Apr 29 02:14:01 2006 From: "Lee Sang Uck sulee###imr.edu" To: CCL Subject: CCL:G: G03: Transformation matrix Message-Id: <-31626-060429020754-22317-MjwCcsj5YDLvllTEyT0HMQ:-:server.ccl.net> X-Original-From: "Lee Sang Uck" Content-Type: multipart/alternative; boundary="----=_NextPart_000_0000_01C66B9E.E429D770" Date: Sat, 29 Apr 2006 15:09:20 +0900 MIME-Version: 1.0 Sent to CCL by: "Lee Sang Uck" [sulee(a)imr.edu] This is a multi-part message in MIME format. ------=_NextPart_000_0000_01C66B9E.E429D770 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear All, Does anyone have any experience with the transformation matrix? I was wondering how I could extract the transformation matrix S**-1/2 from G03 output. Please let me know how extract it. Thanks. Regards, Sang Uck Lee ==================================================== Sang Uck Lee Laboratory of Materials Design by Computer Simulation Institute for Materials Research Tohoku University, Japan sulee,+,imr.edu http://user.chol.com/~deugilg/ ==================================================== ------=_NextPart_000_0000_01C66B9E.E429D770 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Dear All,

 

Does anyone have any experience with the = transformation matrix?

I was wondering how I could extract the = transformation matrix S**-1/2 from G03 output.

Please let me know how extract it. =

 

Thanks.

 

Regards,

Sang Uck Lee

 

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Sang Uck Lee

Laboratory of Materials = Design by Computer Simulation

Institute for Materials Research

Tohoku = University, Japan

sulee,+,imr.edu=

http://user.chol.com/~deugilg/

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

 

------=_NextPart_000_0000_01C66B9E.E429D770-- From owner-chemistry@ccl.net Sat Apr 29 10:42:01 2006 From: "Vasileios A Tatsis me01136..cc.uoi.gr" To: CCL Subject: CCL: Molecular Dynamics and Random Seed Message-Id: <-31627-060429022659-29119-fiEbAZGe9n//KFifYUHeUg%server.ccl.net> X-Original-From: "Vasileios A Tatsis" Date: Sat, 29 Apr 2006 02:26:57 -0400 Sent to CCL by: "Vasileios A Tatsis" [me01136===cc.uoi.gr] Hi to all, I am working with TINKER doing some molecular dynamics runs. I know that setting RANDOMSEED to the same value as an earlier run will allow exact reproduction of the earlier calculation and in the absence of the RANDOMSEED keyword the seed is chosen randomly based upon the number of seconds that have elapsed in the current decade. I would to ask: Should i use the same random seed in all of the runs or let the machine choose it for me? And if the use of the same random seed directs my resultant trajectories to the same point and not letting them explore all of the conformational space? Thanks, Vasilis From owner-chemistry@ccl.net Sat Apr 29 11:17:01 2006 From: "uddhavesh sonawane uddhaveshs%a%gmail.com" To: CCL Subject: CCL: Physical properties of Organic solvents Message-Id: <-31628-060428105520-2536-XF4pxY5lL6qDWJ/X00zYDw..server.ccl.net> X-Original-From: "uddhavesh sonawane" Content-Type: multipart/alternative; boundary="----=_Part_1121_8284317.1146232797585" Date: Fri, 28 Apr 2006 19:29:57 +0530 MIME-Version: 1.0 Sent to CCL by: "uddhavesh sonawane" [uddhaveshs[a]gmail.com] ------=_Part_1121_8284317.1146232797585 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Dear All, I need values of isothermal compressibility and dielectric constant o= f benzoic acid and dimethyl amine for MD simulations. If any body can help me= . Please provide me the values. regards uddhav ------=_Part_1121_8284317.1146232797585 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline
Dear All,
      I need values of isothermal compressibi= lity and dielectric constant of benzoic acid and dimethyl amine for MD simu= lations. If any body can help me. Please provide me the values.
 
regards
uddhav
------=_Part_1121_8284317.1146232797585-- From owner-chemistry@ccl.net Sat Apr 29 11:51:00 2006 From: "=?iso-8859-1?Q?Carlos_C=E1rdenas?= car.cardenas!=!uandresbello.edu" To: CCL Subject: CCL:G: save eigenvalues and orbitals at all k-point with G03 Message-Id: <-31629-060429065027-9945-Wj2ykyNMMpuF02CQVNH1yA^server.ccl.net> X-Original-From: =?iso-8859-1?Q?Carlos_C=E1rdenas?= Content-Transfer-Encoding: 8bit Content-Type: text/plain; format=flowed; charset="iso-8859-1"; reply-type=original Date: Tue, 25 Apr 2006 10:21:03 -0400 MIME-Version: 1.0 Sent to CCL by: =?iso-8859-1?Q?Carlos_C=E1rdenas?= [car.cardenas~~uandresbello.edu] Dears CCL Subscriber. I´m triying to computate periodic structures in G03. As firt computatuional exercise, i´m doig the praphite. The SCF and Optimization goes OK, but i have serious problems for print the eigenvalues and eigenvectors for all k-poit that i have used. I have used an automatic scheme for k point sampling and the IOP(5/98=) for print all the k-point information, but it hasn´t worked. The following is the heading of my G03 imput job file. %chk=/home/cacarden/periodic_boundary_proofs/grafito_pop.chk #P rpbepbe/3-21g/auto pop=full iop(5/98=1) I thought this information was in the chk file, but not. When I make the fchk i found that it doesn´t have anything about the eigensytem at all k-points. Does anyone have some idea how I can solve my problem? Kinds Regards, Carlos Cárdenas From owner-chemistry@ccl.net Sat Apr 29 12:45:01 2006 From: "Anatoli Korkin a_korkin{=}yahoo.com" To: CCL Subject: CCL: Nano & Giga Challenges in Electronics and Photonics (NGC2007) Message-Id: <-31630-060428021215-4845-up8sq4Sww+3xLge/1mgXww.@.server.ccl.net> X-Original-From: "Anatoli Korkin" Date: Fri, 28 Apr 2006 02:12:13 -0400 Sent to CCL by: "Anatoli Korkin" [a_korkin[A]yahoo.com] Nano and Giga Challenges in Electronics and Photonics > From Atoms to Materials to Devices to System Architecture Symposium and Spring School (Tutorial Lectures) Phoenix, Arizona, March 12-16, 2007 http://www.AtomicScaleDesign.Net/ngc2007 Dear Colleague: We invite you join NGC2007 conference, 3rd Nano & Giga Forum, which will be held during the spring break 2007 at the main campus of Arizona State University in the vibrant downtown of Tempe, part of the mega polis Phoenix. On-line registration, abstract submission, hotel booking and constantly updated information is available from the meeting web site: http://www.AtomicScaleDesign.Net/ngc2007 SCOPE OF THE MEETING: Participants are invited to submit papers in the following areas: -atomic scale materials design: theory and experiment - bio- and molecular electronics and photonics - high frequency electronics - fabrication of nanodevices - magnetic materials and spintronics - materials and processes for integrated and subwave optoelectronics - nanoCMOS: new materials for FETs and other devices - nanoelectronics system architecture - nano optics and lasers - non-silicon materials and devices - quantum effects in devices MEETING FORMAT: Scientific program combines the Spring School (tutorial lectures, first 2 days) and Symposium (last 3 days).The program of the Symposium includes plenary talks in the morning, and parallel sessions (oral or poster presentations) in the afternoon. The tutorial lectures and invited research papers will be presented by the experts from the leading academic and industrial research centers and government labs world wide. The organizers also expect many young talents from different countries and in addition to an exciting scientific program plan to organize a wide variety of social events to enhance opportunities for communication. About 500 participants and guests from more than 50 countries are expected to attend the meeting. INVITED SPEAKERS (see the full list at the conference web site): H. Baranger (Duke University), D. Basov (University of California San Diego), J. Baumberg (University of Southampton), I. Baumvol (Federal University of Rio Grande do Sul), N. Bloembergen (University of Arizona), M. Buttiker (University of Geneva), R. Chau (Intel), L. Chernozatonskii (Institute of Biochemical Physics), B. Chichkov (Lazer Zentrum Hannover), M. Ciurea (National Institute of Materials Physics), Alek Dediu (CNR ISMN, T. Ebbesen (Louis Pasteur University), A. Efros (University of Utah), G. Fagas (Tyndall Nantional Institute), O. Fesenko (Materials Science Institute of Madrid), T. Fujisawa (NTT Basic Research Laboratories), J. Gale (Curtin University of Technology), H. Guo (McGill University), Y. Hirayama (NTT Basic Research Laboratories), H. Iwai (Tokyo Institute of Technology), T. Kalganova (Brunel University), Ki-Bum Kim (Seoul National University), K. Lian (Motorola Labs), Ran Liu (Fudan University), Yu. Lozovik (Institute of Spectroscopy), S. Mao (University of California Berkeley), G. Maracas (Motorola), K. Matsumoto (Osaka University), P. Mueller (IBM), M. Niemier (Georgia Institute of Technology), A. Nitzan (Tel Aviv University), T. Otsuji (Tohoku University), M. Pimenta (Federal University of Minas Gerais), D. Porath (Hebrew University of Jerusalem), M. Reed (Yale University), F. Rosei (University of Quebec), O. Sankey (Arizona State University), D. Strukov (Stony Brook University), M. Vazquez (Materials Science Institute of Madrid), M. Werner (NMTC), S. Williams (Hewlett Packard), N. Zhitenev (Lucent Technologies) Please, visit our web site for further information and mark your calendar: http://www.AtomicScaleDesign.Net/ngc2007 We look forward to seeing you at our next Nano & Giga forum in Arizona! NGC2007 Organizers From owner-chemistry@ccl.net Sat Apr 29 14:11:01 2006 From: "S.I.Gorelsky gorelsky+/-stanford.edu" To: CCL Subject: CCL:G: G03: Transformation matrix Message-Id: <-31631-060429140702-26033-Hiv6vg1RLXV8xhZifM02zg++server.ccl.net> X-Original-From: "S.I.Gorelsky" Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Sat, 29 Apr 2006 10:14:22 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: "S.I.Gorelsky" [gorelsky!A!stanford.edu] Hello, The S**(1/2) and S**(-1/2) matrices as well as the eigenvalues and eigenvectors of the overlap matrix can be obtained from Gaussian 03 output files using the AOMix-L program. See http://www.sg-chem.net/aomix-s/ for details. Regards, Serge Gorelsky > Dear All, > > Does anyone have any experience with the transformation matrix? > > I was wondering how I could extract the transformation matrix S**-1/2 from > G03 output. > > Please let me know how extract it. > > > > Thanks. > > > > Regards, > > Sang Uck Lee > > > > ==================================================== > > Sang Uck Lee > > Laboratory of Materials Design by > Computer Simulation > > Institute for Materials Research > > Tohoku University, Japan > > sulee---imr.edu > > http://user.chol.com/~deugilg/ > > ==================================================== > > > > > ------=_NextPart_000_0000_01C66B9E.E429D770 > Content-Type: text/html; > charset="us-ascii" > Content-Transfer-Encoding: quoted-printable > > xmlns:w=3D"urn:schemas-microsoft-com:office:word" = > xmlns:st1=3D"urn:schemas-microsoft-com:office:smarttags" = > xmlns=3D"http://www.w3.org/TR/REC-html40"> > > > charset=3Dus-ascii"> > > namespaceuri=3D"urn:schemas-microsoft-com:office:smarttags" > name=3D"place"/> > namespaceuri=3D"urn:schemas-microsoft-com:office:smarttags" > name=3D"country-region"/> > namespaceuri=3D"urn:schemas-microsoft-com:office:smarttags" > name=3D"City"/> > > > > > > > >
> >

style=3D'font-size:10.0pt; > font-family:Gulim'>Dear All,

> >

style=3D'font-size:10.0pt; > font-family:Gulim'> 

> >

style=3D'font-size:10.0pt; > font-family:Gulim'>Does anyone have any experience with the = > transformation > matrix?

> >

style=3D'font-size:10.0pt; > font-family:Gulim'>I was wondering how I could extract the = > transformation > matrix S**-1/2 from G03 output.

> >

style=3D'font-size:10.0pt; > font-family:Gulim'>Please let me know how extract it. = >

> >

style=3D'font-size:10.0pt; > font-family:Gulim'> 

> >

style=3D'font-size:10.0pt; > font-family:Gulim'>Thanks.

> >

style=3D'font-size:10.0pt; > font-family:Gulim'> 

> >

style=3D'font-size:10.0pt; > font-family:Gulim'>Regards,

> >

style=3D'font-size:10.0pt; > font-family:Gulim'>Sang Uck Lee

> >

style=3D'font-size:10.0pt; > font-family:Gulim'> 

> >

style=3D'font-size: > 9.0pt'>=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= > =3D=3D=3D=3D=3D

> >

style=3D'font-size: > 9.0pt'>Sang Uck Lee

> >

style=3D'font-size: > 9.0pt'> target=3D"_blank" > title=3D"http://www.kawazoe.imr.tohoku.ac.jp/">Laboratory of Materials = > Design by > Computer Simulation

> >

style=3D'font-size: > 9.0pt'>Institute for Materials Research

> >

size=3D1 > face=3D"Times New Roman">Tohoku = > University size=3D1>, w:st=3D"on">Japan size=3D1>

> >

style=3D'font-size: > 9.0pt'> title=3D"mailto:sulee---imr.edu">sulee---imr.edu= >

> >

style=3D'font-size: > 9.0pt'> title=3D"http://user.chol.com/~deugilg/">http://user.chol.com/~deugilg/ a>

> >

style=3D'font-size: > 9.0pt'>=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= > =3D=3D=3D=3D=3D size=3D1>

> >

style=3D'font-size: > 12.0pt'> 

> >
> > > > > > ------=_NextPart_000_0000_01C66B9E.E429D770--> > > ---------------------------------------------------------------- Dr S.I. Gorelsky, Department of Chemistry, Stanford University Box 155, 333 Campus Drive, Stanford, CA 94305-5080 USA Phone: (650) 723-0041. Fax: (650) 723-0852. ---------------------------------------------------------------- From owner-chemistry@ccl.net Sat Apr 29 22:54:01 2006 From: "John Bushnell bushnell() chem.ucsb.edu" To: CCL Subject: CCL: Basis Set for Transition Metals Message-Id: <-31632-060428181428-18322-KGPirDs7pYFYj/qRh6cP8g-.-server.ccl.net> X-Original-From: John Bushnell Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed Date: Fri, 28 Apr 2006 14:25:59 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: John Bushnell [bushnell..chem.ucsb.edu] You might want to take a look at: Bauschlicher, C. W. Theoretica Chimica Acta 1995, vol. 192, p. 183. On Thu, 27 Apr 2006, Young Leh youngleh*_*gmail.com wrote: > Sent to CCL by: "Young Leh" [youngleh(_)gmail.com] > Dear CCLer, > > I am unfortunately working on transition metals on which the standard > basis sets give poor energies. Could somebody please recommend better > basis sets that works for transition metals like Cu? >