CCL:G: regarding basis set



Thankyou so much.
This site is really very helpfull.
 Thanks a lot, 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'. 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 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"
>> > <owner-chemistry[-]ccl.net>
>> > 发送时间: 2010-08-23 21:28
>> > 主 题: CCL:G: regarding basis set
>> > 收件人: "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 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/a\berkeley.edu, 510-643-0616
http://glab.cchem.berkeley.edu



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--
Sandhya Rai
Persuing Ph.D
Centre of Computational Natural Sciences & Bioinformatics
International Institute of Information & Technology
Gachibowli, Hyderabad.