From owner-chemistry %-% at %-% ccl.net Wed Aug 25 08:20:00 2010 From: "Sandhya Rai sandhyachemistry30_._gmail.com" To: CCL Subject: CCL:G: regarding basis set Message-Id: <-42613-100825002710-25285-8uvwtQyoolytcVgiM9JNvQ[a]server.ccl.net> X-Original-From: Sandhya Rai Content-Type: multipart/alternative; boundary=0016e647586612d9c1048e9e4b42 Date: Wed, 25 Aug 2010 13:27:02 +0900 MIME-Version: 1.0 Sent to CCL by: Sandhya Rai [sandhyachemistry30{=}gmail.com] --0016e647586612d9c1048e9e4b42 Content-Type: text/plain; charset=GB2312 Content-Transfer-Encoding: quoted-printable Thankyou so much. This site is really very helpfull. Thanks a lot, sir. 2010/8/25 Jamin Krinsky jamink-x-berkeley.edu > > 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 ccl.net>: > > 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 y= ou > >> > 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 fin= d > >> > 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 s= et > >> > 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 th= is > >> > 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.neto= r 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/a\berkeley.edu, 510-643-0616 > http://glab.cchem.berkeley.edu > > > > -=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. --0016e647586612d9c1048e9e4b42 Content-Type: text/html; charset=GB2312 Content-Transfer-Encoding: quoted-printable Thankyou so much.
This site is really very helpfull.
 Thanks a l= ot, sir.

2010/8/25 Jamin Krinsky jamink-x-berkeley.edu <owner-chemistry..ccl.net>

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 <owner-chemistry/a\ccl.net>:
> 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'. P= lease
>  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 Met= al Double Zeta " Basis?
>> Please check.
>> Although I don't use Gaussian, however, I have not come accros= s 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[-]b= arc.gov.in
>> _____________________________________
>>
>> > I don't think such basis sets are available in Gaussian 0= 3 package. The
>> > only way is to input the ECP basis set by your hand with keyw= ord "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 you= rself.
>> > I have found a paper providing the Troullier-Martins pseudopo= tential for
>> > silver and gold. I hope such kind of potential is the potenti= al TMDZ and
>> > TMSZ ECP basis sets use. Google it if you are interested in i= t 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.<= br> >> >
>> >
>> > 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 ma= de use of
>> > this set in Gaussian 03 package but I don't find the opti= on for this in
>> > gaussian
>> > Actually, I'm doing studies on gold nanoparticles & w= ished to use this
>> > basis set. But, I find no clue to use this.
>> > Kindly suggest me the right keyword, or suggest me how to pro= ceed.
>> > 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 subscrib= ers: CHEMISTRY]^[ccl.net o= r 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/a\berkeley.edu= , 510-643-0616
http://glab.cc= hem.berkeley.edu



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--
Sandhya Rai=
Persuing Ph.D
Centre of Computational Natural Sciences & Bioinfo= rmatics
International Institute of Information & Technology
Gachi= bowli, Hyderabad.

--0016e647586612d9c1048e9e4b42--