From owner-chemistry@ccl.net Tue Aug 24 08:03:00 2010 From: "tapang(0)barc.gov.in" To: CCL Subject: CCL:G: regarding basis set Message-Id: <-42603-100824010153-15325-wywgWr7cXmzCIU5cbILraA . server.ccl.net> X-Original-From: tapang%a%barc.gov.in Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=UTF-8 Date: Tue, 24 Aug 2010 10:31:27 +0530 MIME-Version: 1.0 Sent to CCL by: tapang!A!barc.gov.in Hello Sandhya, Does the term "TMDZ" indicate "Transition Metal Double Zeta " Basis? Please check. Although I don't use Gaussian, however, I have not come accross any basis set name either with TMDZ or TMSZ. Regards, Tapan Ghanty _____________________________________ Dr. Tapan K Ghanty Theoretical Chemistry Section Chemistry Group, Mod. Labs. Bhabha Atomic Research Centre Trombay, Mumbai 400085, INDIA Tel: +91-22-2559-5089 (O) +91-22-2550-3763 (R) Fax: +91-22-25505151 Email: tapang{=}barc.gov.in _____________________________________ > I don't think such basis sets are available in Gaussian 03 package. The > only way is to input the ECP basis set by your hand with keyword "gen". > Since there is no TMDZ and TMSZ basis set in EMSL webpage, I think you > should look for the papers and generate the input file by yourself. > I have found a paper providing the Troullier-Martins pseudopotential for > silver and gold. I hope such kind of potential is the potential TMDZ and > TMSZ ECP basis sets use. Google it if you are interested in it or email > me. I think there is also such papers for other elements. Try to find > these papers and make your input file with these parameters. > > > Best regards, > > 2010-08-23 > > > > fmying > > > > 发件人: "Sandhya Rai sandhyachemistry30++gmail.com" > > 发送时间: 2010-08-23 21:28 > 主 题: CCL:G: regarding basis set > 收件人: "Ying, Fuming " > > > > > Dear All, > I'm a graduate student. I want to use the ECP TMDZ and TMSZ basis set for > my calculations. I have read a couple of papers which have made use of > this set in Gaussian 03 package but I don't find the option for this in > gaussian > Actually, I'm doing studies on gold nanoparticles & wished to use this > basis set. But, I find no clue to use this. > Kindly suggest me the right keyword, or suggest me how to proceed. > Thanks in advance. > Regards > -- > Sandhya Rai > Persuing Ph.D > Centre of Computational Natural Sciences & Bioinformatics > International Institute of Information & Technology > Gachibowli, Hyderabad. From owner-chemistry@ccl.net Tue Aug 24 08:38:00 2010 From: "may abdelghani may01dz a yahoo.fr" To: CCL Subject: CCL: measure the reliability of our used method Message-Id: <-42604-100824055116-7470-FKO5Y/sSYtKfNpHpx/lWTw]=[server.ccl.net> X-Original-From: may abdelghani Content-Type: multipart/alternative; boundary="0-1268807731-1282643470=:28173" Date: Tue, 24 Aug 2010 09:51:10 +0000 (GMT) MIME-Version: 1.0 Sent to CCL by: may abdelghani [may01dz(-)yahoo.fr] --0-1268807731-1282643470=:28173 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable =0A=0A=0A=0A=0A=0AHello,=20 I do not understand=0Awhy some people doing a geometry optimization with a = method and basis sets and=0Athen doing a single point calculation with othe= r methods and basis=E2=80=A6. Or why we optimized=0Aour structure at all ??= ?=C2=A0 In Order to measure=0Athe reliability of our used method???=0A=0A may abdelghani=09Laboratoire de chimie des mat=C3=A9riaux et des vivants: A= ctivit=C3=A9, R=C3=A9activit=C3=A9=0A=0A=0A --0-1268807731-1282643470=:28173 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
=0A=0A=0A=0A=0A

Hello,
<= /p>

I do not understand=0Awhy some people doing a geometry optimizatio= n with a method and basis sets and=0Athen doing a single point calculation = with other methods and basis=E2=80=A6. Or why we optimized=0Aour structure = at all ???  In Order to measure=0Athe reliability= of our used method???

=0A=0A

may abde= lghani= =09
= Laboratoire de chimie des mat=C3=A9riaux et des vivants: Activit=C3=A9, = R=C3=A9activit=C3=A9
=0A=0A=0A=0A=0A --0-1268807731-1282643470=:28173-- From owner-chemistry@ccl.net Tue Aug 24 11:44:00 2010 From: "Eric Isaacs ebisaacs]![gmail.com" To: CCL Subject: CCL: measure the reliability of our used method Message-Id: <-42605-100824105804-29870-k06cVCtpm+0C5uOdaYb2Ng(0)server.ccl.net> X-Original-From: Eric Isaacs Content-Type: multipart/alternative; boundary=000fea8187138eacfa048e92fda6 Date: Tue, 24 Aug 2010 07:57:56 -0700 MIME-Version: 1.0 Sent to CCL by: Eric Isaacs [ebisaacs.::.gmail.com] --000fea8187138eacfa048e92fda6 Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable One might desire to obtain the total energy at a level of theory that is to= o computationally expensive for a geometry optimization (which can consist of many single point calculations). Eric On Tue, Aug 24, 2010 at 2:51 AM, may abdelghani may01dz a yahoo.fr < owner-chemistry::ccl.net> wrote: > Hello, > > I do not understand why some people doing a geometry optimization with a > method and basis sets and then doing a single point calculation with othe= r > methods and basis=85. Or why we optimized our structure at all ??? In Or= derto measurethe reliability of our used method??? > > > may abdelghani > *Laboratoire de chimie des mat=E9riaux et des vivants: Activit=E9, R=E9ac= tivit=E9* > > --000fea8187138eacfa048e92fda6 Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable One might desire to obtain the total energy at a level of theory that is to= o computationally expensive for a geometry optimization (which can consist = of many single point calculations).

Eric

On Tue, Aug 24, 2010 at 2:51 AM, may abdelghani may01dz a yahoo.fr <owner-chemistry::ccl.net> wrote:

= Hello,
=

I do not un= derstand why some people doing a geometry optimization with a method and basis sets = and then doing a single point calculation with other methods and basis=85. Or w= hy we optimized our structure at all ???=A0 In Order to me= asure the reliability of our used method???



may abdelghani
Laboratoire de chimie des mat=E9riaux et des vivants: Activit=E9, R= =E9activit=E9

--000fea8187138eacfa048e92fda6-- From owner-chemistry@ccl.net Tue Aug 24 12:19:00 2010 From: "Carlos Simmerling carlos.simmerling:+:gmail.com" To: CCL Subject: CCL: ACS COMP division award deadline for the Spring 2011 National Meeting Message-Id: <-42606-100823131555-8879-m6VWmdFjB/aCbWohtgqdOA]^[server.ccl.net> X-Original-From: "Carlos Simmerling" Date: Mon, 23 Aug 2010 13:15:54 -0400 Sent to CCL by: "Carlos Simmerling" [carlos.simmerling##gmail.com] Applications are open for 3 types of awards from the ACS Division of Computers in Chemistry, to be awarded at the Spring 2011 national meeting in Anaheim. The deadline is October 15, 2010. CCG Research Excellence award (graduate students) HP Outstanding Junior Faculty Award (tenure-track Assistant Professors) ACS Graduate Award in Supercomputing (graduate students) CCG Five $1,150 CCG Excellence Student Travel Award Stipends Available for the Spring 2011 Anaheim ACS National Meeting The CCG Excellence Awards have been created to stimulate graduate student participation in ACS COMP Division activities (symposia and poster sessions) at ACS National Meetings. Those eligible for a CCG Excellence Award are graduate students in good standing who present work within the COMP program, either in oral or poster format. Winners receive $1,150, as well as a copy of CCG's MOE (Molecular Operating Environment) software with a one-year license. They are also honored during a ceremony at the COMP Division Poster Session. Up to 5 awardees will be chosen on the basis of the quality and significance of the research to be presented, as well as the strength of the supporting letter and other materials. All graduate students of the Americas (North, South or Central) are encouraged to submit applications. Awards will be given only to those individuals making presentations, not co-authors. There is a limit of one CCG award application per research lab (PI). Previous winners are not eligible. To apply for an award for the ACS National Meeting in Anaheim, CA, March 27-21, 2011, an extended abstract of the work (no more than 2 pages), a two page CV along with a letter of support from the research advisor, and a personal statement (no more than 1 page) should be sent as pdf or text files to carlos.simmerling###gmail.com. A single pdf file is preferred. You must include your last name and the type of information (CV, abstract, etc.) in the file name. The application deadline is 5pm EDT on October 15. Applicants will receive email confirmation of receipt of materials. If you do not receive confirmation by October 19, 2010, please contact the organizer immediately by telephone (see below). In addition, you must submit your normal poster abstract to the "Chemical Computing Group Excellence Award" symposium on the ACS PACS system prior to the PACS deadline. Note that you MUST APPLY TWICE: email your application, and submit an abstract to PACS. Both must be submitted before their respective deadlines. Do not submit your PACS abstract to the standard poster session- it must be submitted for the CCG session or your application will not be considered. More information on awards offered by the ACS COMP division can be found on the web site at http://www.acscomp.org/Awards/index.html Carlos Simmerling Chair, ACS COMP Division Awards Committee Professor, Department of Chemistry Stony Brook University Stony Brook, NY 11794-3400 631-632-1336 carlos.simmerling###gmail.com HP The ACS COMP Outstanding Junior Faculty Award program provides $1,000 to up to four outstanding tenure-track junior faculty members to present their work in COMP symposia at ACS National Meetings. The Awards are designed to assist new faculty members in gaining visibility within the COMP community. Award certificates and $1,000 prizes will be presented at the COMP Poster session. While special consideration will be given to Assistant Professors presenting work in the area of algorithm and methods development, applications for Outstanding Junior Faculty Awards are invited from all current tenure-track junior faculty who are members of ACS and the ACS Division of Computers in Chemistry. Postdoctoral researchers in transition to faculty appointments may also be considered. Selection criteria will include the novelty and importance of the work to be presented, CV of the applicant, as well as the level of Departmental support as indicated by the applicant's department Chair or Chair designee. To apply for an award for the ACS National Meeting in Anaheim, CA, March 27-21, 2011, an extended abstract of the work (no more than 2 pages), a CV and the letter of departmental support should be sent as pdf or text files to carlos.simmerling###gmail.com. You must include your last name and the type of information (CV, abstract, etc.) in the file name. A single pdf file with all materials is preferable. The application deadline is 5pm EDT on October 15. Applicants will receive email confirmation of receipt of materials. If you do not receive confirmation by October 19, 2010, please contact the organizer immediately by telephone (see below). In addition, you must submit your normal poster abstract to the "Outstanding Junior Faculty Award" symposium on the ACS PACS system prior to the PACS deadline. Note that you MUST APPLY TWICE: email your application, and submit an abstract to PACS. Both must be submitted before their respective deadlines. Do not submit your PACS abstract to the standard poster session- it must be submitted for the HP session or your application will not be considered. We also suggest that HP award applicants submit a separate abstract to PACS for an oral presentation in a relevant session, in addition to their poster abstract in the HP award section (note that acceptance into the oral sessions is not guaranteed). More information on awards offered by the ACS COMP division can be found on the web site at http://www.acscomp.org/Awards/index.html Carlos Simmerling Professor, Department of Chemistry Stony Brook University Stony Brook, NY 11794-3400 631-632-1336 carlos.simmerling###gmail.com Supercomputing Graduate Student Awards in Supercomputing to be awarded at the Spring 2011 Anaheim ACS National Meeting The ACS Graduate Student Award in Supercomputing has been created to provide supercomputer resources to outstanding students in the early stages of their graduate career, particularly for projects that need high performance computing resources for their chemistry-related project. Those eligible for the award are graduate students in good standing who are carrying out research in the broadly defined area of computational chemistry. Winners (or their adviser, if necessary) will be the Principal Investigator of a new account on the kraken supercomputer at the National Institute of Computational Sciences (NICS). They will also be honored during a ceremony at the COMP Division poster session. Applicants are encouraged (but not required) to present work within the COMP program at the meeting, either in oral or poster format. Up to 2 awardees will be chosen on the basis of: the significance of the project plan, potential impact on the project of additional supercomputer resources, qualifications of the student, and the strength of the supporting letter and other materials. Application requirements for the ACS National Meeting in Anaheim include an extended abstract of the work (no more than 1 page), a two page CV, a brief letter of support from the research advisor, and a 1 page detailed computational plan indicating: computational resources already available for the project, the types of calculations to be performed, availability of software, justification of number and length of runs, and an estimate of the total time needed (up to 200,000 CPU hours maximum). Please include your last name and the type of information (CV, abstract, etc.) in the file name. For information about kraken, see http://www.nics.tennessee.edu/computing-resources/kraken. There is a limit of one Supercomputing Award application per research lab (PI) per award type. These should be sent as pdf or text files (no other formats accepted) to carlos.simmerling###gmail.com. A single pdf file is preferred. Please include your last name and the type of information (CV, abstract, etc.) in the file name. The application deadline is 5pm EDT on October 15. Applicants will receive email confirmation of receipt of materials. If you do not receive confirmation by October 19, 2010, please contact the organizer immediately by telephone (see below). If you want to present your work in an oral or poster presentation, you must also submit your abstract using the ACS PACS system, prior to the PACS deadline. Application for the supercomputing award does not constitute an application for a presentation. More information on awards offered by the ACS COMP division can be found on the web site at http://www.acscomp.org/Awards/index.html Carlos Simmerling Chair, ACS COMP Division Awards Committee Professor, Department of Chemistry Stony Brook University Stony Brook, NY 11794-3400 631-632-1336 carlos.simmerling###gmail.com From owner-chemistry@ccl.net Tue Aug 24 12:54:00 2010 From: "John McKelvey jmmckel .. gmail.com" To: CCL Subject: CCL: measure the reliability of our used method Message-Id: <-42607-100824094225-11256-qcpHddX1k7I+ZUpVu51Hfg\a/server.ccl.net> X-Original-From: John McKelvey Content-Type: multipart/alternative; boundary=0016e65a1076feaca3048e91ee2c Date: Tue, 24 Aug 2010 09:42:17 -0400 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel^_^gmail.com] --0016e65a1076feaca3048e91ee2c Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Any general procedure has to be "calibrated." Thus experience has shown that in certain cases it is reasonable to optimize the geometry at one leve= l of basis set and "increment" the basis set for a single point energy. It would be dangerous to optimize with STO-3G and then do a single point at 6-31G. It might be much more acceptable to go from 6-311-G* to 6-311+-G* or to go from 6-311++G(p,d) to 6-311++G( p,d,f).. The bigger the basis set used it is likely that small incrementation of the basis set will have smal= l effects. "Calibration" is the key word. John McKelvey On Tue, Aug 24, 2010 at 5:51 AM, may abdelghani may01dz a yahoo.fr < owner-chemistry],[ccl.net> wrote: > Hello, > > I do not understand why some people doing a geometry optimization with a > method and basis sets and then doing a single point calculation with othe= r > methods and basis=85. Or why we optimized our structure at all ??? In Or= derto measurethe reliability of our used method??? > > > may abdelghani > *Laboratoire de chimie des mat=E9riaux et des vivants: Activit=E9, R=E9ac= tivit=E9* > > --=20 John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel],[gmail.com --0016e65a1076feaca3048e91ee2c Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Any general procedure has to be "calibrated."=A0 Thus experience = has shown that in certain cases it is reasonable to optimize the geometry a= t one level of basis set and "increment" the basis set for a sing= le point energy.=A0 It would be dangerous to optimize=A0 with STO-3G and th= en do a single point at 6-31G.=A0 It might be much more acceptable to go fr= om 6-311-G* to 6-311+-G*=A0 or to go from 6-311++G(p,d) to 6-311++G( p,d,f)= ..=A0 The bigger the basis set used it is likely that small incrementation = of the basis set will have small effects.=A0 "Calibration" is the= key word.

John McKelvey


On Tue, Aug 24, 201= 0 at 5:51 AM, may abdelghani may01dz a yahoo.fr= <owner= -chemistry],[ccl.net> wrote:

Hello,

I do not understand why some people doing a geometry optimization with a method and basis sets = and then doing a single point calculation with other methods and basis=85. Or w= hy we optimized our structure at all ???=A0 In Order to me= asure the reliability of our used method???



may abdelghani
Laboratoire de chimie des mat=E9riaux et des vivants: Activit=E9, R=E9a= ctivit=E9




--
John McKelvey
= 10819 Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel],[gmail.com
--0016e65a1076feaca3048e91ee2c-- From owner-chemistry@ccl.net Tue Aug 24 13:29:00 2010 From: "Decai Yu decaiyu23!=!yahoo.com" To: CCL Subject: CCL:G: Gaussian MP2 geometry convergence Message-Id: <-42608-100824124556-19769-cu+Yi2F29HoUsAfte44VvQ[a]server.ccl.net> X-Original-From: "Decai Yu" Date: Tue, 24 Aug 2010 12:45:54 -0400 Sent to CCL by: "Decai Yu" [decaiyu23- -yahoo.com] Dear All, I have trouble to converge geometry optimization calculations using MP2 level of theory in Gaussian 09. The basis set I used is 6-31+g(d,p). I am studying the NO adsorption to metal oxide attached to an aromatic ring. The trouble metal atoms are Ni, Cu and Mn. After some opt steps, the positions of O is alternating back and forth. I tried use UltraFineGrid. The results look the same. I could convergethe optmization using B3LYP. Any input would be highly appreciated. Regards, Decai Yu From owner-chemistry@ccl.net Tue Aug 24 14:04:00 2010 From: "Sandhya Rai sandhyachemistry30---gmail.com" To: CCL Subject: CCL:G: regarding basis set Message-Id: <-42609-100824101600-1900-v0ZqeUJ8NCpUtujr8TwsUQ]=[server.ccl.net> X-Original-From: Sandhya Rai Content-Type: multipart/alternative; boundary=e0cb4e887e7194444f048e9266c5 Date: Tue, 24 Aug 2010 19:45:44 +0530 MIME-Version: 1.0 Sent to CCL by: Sandhya Rai [sandhyachemistry30-.-gmail.com] --e0cb4e887e7194444f048e9266c5 Content-Type: text/plain; charset=GB2312 Content-Transfer-Encoding: quoted-printable Dear sir, Thanks for your consideration towards my problem. Sir the basis functions I have refered to use the Troullier- Martins pseudopotentials. I have all the parameters available but do not know how to give the input for the basis set using gen keyword. I have tried many times but it is not reading the given basis parameters even though I have written '0'. Please suggest me any clue to this. I be highly obliged. Thanks in advance! On Tue, Aug 24, 2010 at 10:31 AM, tapang(0)barc.gov.in < owner-chemistry[]ccl.net> wrote: > > Sent to CCL by: tapang!A!barc.gov.in > Hello Sandhya, > Does the term "TMDZ" indicate "Transition Metal Double Zeta " Basis? > Please check. > Although I don't use Gaussian, however, I have not come accross any basis > set name either with TMDZ or TMSZ. > Regards, > Tapan Ghanty > _____________________________________ > Dr. Tapan K Ghanty > Theoretical Chemistry Section > Chemistry Group, Mod. Labs. > Bhabha Atomic Research Centre > Trombay, Mumbai 400085, INDIA > Tel: +91-22-2559-5089 (O) > +91-22-2550-3763 (R) > Fax: +91-22-25505151 > Email: tapang[-]barc.gov.in > _____________________________________ > > > I don't think such basis sets are available in Gaussian 03 package. The > > only way is to input the ECP basis set by your hand with keyword "gen". > > Since there is no TMDZ and TMSZ basis set in EMSL webpage, I think you > > should look for the papers and generate the input file by yourself. > > I have found a paper providing the Troullier-Martins pseudopotential fo= r > > silver and gold. I hope such kind of potential is the potential TMDZ an= d > > TMSZ ECP basis sets use. Google it if you are interested in it or email > > me. I think there is also such papers for other elements. Try to find > > these papers and make your input file with these parameters. > > > > > > Best regards, > > > > 2010-08-23 > > > > > > > > fmying > > > > > > > > =B7=A2=BC=FE=C8=CB: "Sandhya Rai sandhyachemistry30++gmail.com" > > > > =B7=A2=CB=CD=CA=B1=BC=E4: 2010-08-23 21:28 > > =D6=F7 =CC=E2: CCL:G: regarding basis set > > =CA=D5=BC=FE=C8=CB: "Ying, Fuming " > > > > > > > > > > Dear All, > > I'm a graduate student. I want to use the ECP TMDZ and TMSZ basis set > for > > my calculations. I have read a couple of papers which have made use of > > this set in Gaussian 03 package but I don't find the option for this in > > gaussian > > Actually, I'm doing studies on gold nanoparticles & wished to use this > > basis set. But, I find no clue to use this. > > Kindly suggest me the right keyword, or suggest me how to proceed. > > Thanks in advance. > > Regards > > -- > > Sandhya Rai > > Persuing Ph.D > > Centre of Computational Natural Sciences & Bioinformatics > > International Institute of Information & Technology > > Gachibowli, Hyderabad. > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --=20 Sandhya Rai Persuing Ph.D Centre of Computational Natural Sciences & Bioinformatics International Institute of Information & Technology Gachibowli, Hyderabad. --e0cb4e887e7194444f048e9266c5 Content-Type: text/html; charset=GB2312 Content-Transfer-Encoding: quoted-printable Dear sir,
Thanks for your consideration towards my problem.
Sir the b= asis functions I have refered to use the Troullier-
Martins pseudopotent= ials. I have all the parameters available
but do not know how to give th= e input for the basis set using
 gen keyword. I have tried many times but it is not reading the
&nb= sp;given basis parameters even though I have written '0'. Please suggest me any clue to this. I be highly obliged.
Thanks in adva= nce!

On Tue, Aug 24, 2010 at 10:31 AM, tapang(0)barc.gov.in <owner-chemistry[]ccl.net> wrot= e:

Sent to CCL by: tapang!A!b= arc.gov.in
Hello Sandhya,
Does the term  "TMDZ" indicate "Transition Metal Double= Zeta " Basis?
Please check.
Although I don't use Gaussian, however, I have not come accross any bas= is
set name either with TMDZ or TMSZ.
Regards,
Tapan Ghanty
_____________________________________
Dr. Tapan K Ghanty
Theoretical Chemistry Section
Chemistry Group, Mod. Labs.
Bhabha Atomic Research Centre
Trombay, Mumbai 400085, INDIA
Tel: +91-22-2559-5089 (O)
    +91-22-2550-3763 (R)
Fax: +91-22-25505151
Email: tapang[-]barc.gov.i= n
_____________________________________

> I don't think such basis sets are available in Gaussian 03 package= . The
> only way is to input the ECP basis set by your hand with keyword "= ;gen".
> Since there is no TMDZ and TMSZ basis set in EMSL webpage, I think you=
> should look for the papers and generate the input file by yourself. > I have found a paper providing the Troullier-Martins pseudopotential f= or
> silver and gold. I hope such kind of potential is the potential TMDZ a= nd
> TMSZ ECP basis sets use. Google it if you are interested in it or emai= l
> me. I think there is also such papers for other elements. Try to find<= br> > these papers and make your input file with these parameters.
>
>
> Best regards,
>
> 2010-08-23
>
>
>
> fmying
>
>
>
> =B7=A2=BC=FE=C8=CB: "Sandhya Rai sandhyachemistry30++gmail.com"
> <owner-chemistry[-]ccl= .net>
> =B7=A2=CB=CD=CA=B1=BC=E4: 2010-08-23 21:28
> =D6=F7 =CC=E2: CCL:G: regarding basis set
> =CA=D5=BC=FE=C8=CB: "Ying, Fuming " <fmying[-]gmail.com>
>
>
>
>
> Dear All,
>  I'm a graduate student. I want to use the ECP TMDZ and TMSZ = basis set for
> my calculations. I have read a couple of papers which have made use of=
> this set in Gaussian 03 package but I don't find the option for th= is in
> gaussian
> Actually, I'm doing studies on gold nanoparticles & wished to = use this
> basis set. But, I find no clue to use this.
> Kindly suggest me the right keyword, or suggest me how to proceed.
> Thanks in advance.
> Regards
> --
> Sandhya Rai
> Persuing Ph.D
> Centre of Computational Natural Sciences & Bioinformatics
> International Institute of Information & Technology
> Gachibowli, Hyderabad.



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--
Sandhya Rai
Persuing= Ph.D
Centre of Computational Natural Sciences & Bioinformatics
I= nternational Institute of Information & Technology
Gachibowli, Hyder= abad.

--e0cb4e887e7194444f048e9266c5-- From owner-chemistry@ccl.net Tue Aug 24 18:31:00 2010 From: "Jamin Krinsky jamink-x-berkeley.edu" To: CCL Subject: CCL:G: regarding basis set Message-Id: <-42610-100824154852-21354-Q6UvJ+YqjsiEB0bIjY13Nw(!)server.ccl.net> X-Original-From: Jamin Krinsky Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=GB2312 Date: Tue, 24 Aug 2010 12:48:43 -0700 MIME-Version: 1.0 Sent to CCL by: Jamin Krinsky [jamink/a\berkeley.edu] Hi Sandhya, There is a tutorial for custom basis set input in Gaussian on our website: http://glab.cchem.berkeley.edu/glab/faqs/gauss_custombasis.html. There are several correct methods but I think you will need Example #4. Hope this helps. Regards, Jamin 2010/8/24 Sandhya Rai sandhyachemistry30---gmail.com : > Dear sir, > Thanks for your consideration towards my problem. > Sir the basis functions I have refered to use the Troullier- > Martins pseudopotentials. I have all the parameters available > but do not know how to give the input for the basis set using > gen keyword. I have tried many times but it is not reading the > given basis parameters even though I have written '0'. Please > suggest me any clue to this. I be highly obliged. > Thanks in advance! > > On Tue, Aug 24, 2010 at 10:31 AM, tapang(0)barc.gov.in > wrote: >> >> Sent to CCL by: tapang!A!barc.gov.in >> Hello Sandhya, >> Does the term "TMDZ" indicate "Transition Metal Double Zeta " Basis? >> Please check. >> Although I don't use Gaussian, however, I have not come accross any basis >> set name either with TMDZ or TMSZ. >> Regards, >> Tapan Ghanty >> _____________________________________ >> Dr. Tapan K Ghanty >> Theoretical Chemistry Section >> Chemistry Group, Mod. Labs. >> Bhabha Atomic Research Centre >> Trombay, Mumbai 400085, INDIA >> Tel: +91-22-2559-5089 (O) >> +91-22-2550-3763 (R) >> Fax: +91-22-25505151 >> Email: tapang[-]barc.gov.in >> _____________________________________ >> >> > I don't think such basis sets are available in Gaussian 03 package. The >> > only way is to input the ECP basis set by your hand with keyword "gen". >> > Since there is no TMDZ and TMSZ basis set in EMSL webpage, I think you >> > should look for the papers and generate the input file by yourself. >> > I have found a paper providing the Troullier-Martins pseudopotential for >> > silver and gold. I hope such kind of potential is the potential TMDZ and >> > TMSZ ECP basis sets use. Google it if you are interested in it or email >> > me. I think there is also such papers for other elements. Try to find >> > these papers and make your input file with these parameters. >> > >> > >> > Best regards, >> > >> > 2010-08-23 >> > >> > >> > >> > fmying >> > >> > >> > >> > : "Sandhya Rai sandhyachemistry30++gmail.com" >> > >> > ʱ: 2010-08-23 21:28 >> > : CCL:G: regarding basis set >> > ռ: "Ying, Fuming " >> > >> > >> > >> > >> > Dear All, >> > I'm a graduate student. I want to use the ECP TMDZ and TMSZ basis set >> > for >> > my calculations. I have read a couple of papers which have made use of >> > this set in Gaussian 03 package but I don't find the option for this in >> > gaussian >> > Actually, I'm doing studies on gold nanoparticles & wished to use this >> > basis set. But, I find no clue to use this. >> > Kindly suggest me the right keyword, or suggest me how to proceed. >> > Thanks in advance. >> > Regards >> > -- >> > Sandhya Rai >> > Persuing Ph.D >> > Centre of Computational Natural Sciences & Bioinformatics >> > International Institute of Information & Technology >> > Gachibowli, Hyderabad.>> E-mail to subscribers: CHEMISTRY]^[ccl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST]^[ccl.net or use>> >> > > > > -- > Sandhya Rai > Persuing Ph.D > Centre of Computational Natural Sciences & Bioinformatics > International Institute of Information & Technology > Gachibowli, Hyderabad. > > -- Jamin L Krinsky, Ph.D. Molecular Graphics and Computation Facility 175 Tan Hall, University of California, Berkeley, CA 94720 jamink%%berkeley.edu, 510-643-0616 http://glab.cchem.berkeley.edu From owner-chemistry@ccl.net Tue Aug 24 19:06:00 2010 From: "William Wei william.lh.wei,+,gmail.com" To: CCL Subject: CCL: Literature of current status and perspective of comp. chemistry Message-Id: <-42611-100824153039-22495-iuhTQn2FpfQCL0g+OMqxjw*|*server.ccl.net> X-Original-From: "William Wei" Date: Tue, 24 Aug 2010 15:30:36 -0400 Sent to CCL by: "William Wei" [william.lh.wei**gmail.com] Dear All, I am looking for some literature on the current status and perspective of computational chemistry. Could anybody suggest some papers? Thank you very much, William