> 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