From owner-chemistry@ccl.net Mon Nov 22 11:35:00 2010 From: "Kirk Peterson kipeters(_)wsu.edu" To: CCL Subject: CCL: Peterson basis sets Message-Id: <-43193-101122113355-23540-YwSyLB6OeBDL6x7zq6wVEg^^^server.ccl.net> X-Original-From: Kirk Peterson Content-Type: multipart/alternative; boundary=Apple-Mail-8-751295938 Date: Mon, 22 Nov 2010 08:33:44 -0800 Mime-Version: 1.0 (Apple Message framework v1082) Sent to CCL by: Kirk Peterson [kipeters++wsu.edu] --Apple-Mail-8-751295938 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii Dear Nazanin, these basis sets are explicitly matched to the relativistic PPs of = Figgen et al., so there is no possibility to use them in non-relativistic calculations. There is, however, an older = non-relativistic PP available from the Stuttgart website (ecp60mhf). In = principle one could recontract the aug-cc-pVDZ-PP set for use with it although it = would be preferable to completely reoptimize the exponents of the set. regards, Kirk On Nov 22, 2010, at 3:15 AM, nazanin jamshidi na.jamshidi,+,gmail.com = wrote: > Dear All > =20 > I used pseudopotential-based augmented correlation-consistent basis = sets (aug-cc-pVDZ-PP) > based on the small core relativistic pseudopotentials (PPs) of Figgen = et.al. for studying interaction of gold clusters with ligands. > I want to compare some properties with and without considering = relativistic effect by using these basis sets.=20 > Therefore I don't know how can I omit relativistic effect from these = basis sets. >=20 >=20 > Thanks a lot > Nazanin > =20 > Assistant Professor > Department of Physical Chemistry,=20 > Chemistry and Chemical Engineering Research Center of Iran=20 > P.O. Box 14335-186, Tehran, Iran. >=20 >=20 >=20 --Apple-Mail-8-751295938 Content-Transfer-Encoding: 7bit Content-Type: text/html; charset=us-ascii Dear Nazanin,

these basis sets are explicitly matched to the relativistic PPs of Figgen et al., so there is no possibility to use them in
non-relativistic calculations.  There is, however, an older non-relativistic PP available from the Stuttgart website (ecp60mhf). In principle
one could recontract the aug-cc-pVDZ-PP set for use with it although it would be preferable to completely reoptimize the exponents of the set.

regards,

Kirk


On Nov 22, 2010, at 3:15 AM, nazanin jamshidi na.jamshidi,+,gmail.com wrote:

Dear All
 
I used pseudopotential-based augmented correlation-consistent basis sets (aug-cc-pVDZ-PP)
 based on the small core relativistic pseudopotentials (PPs) of Figgen et.al. for studying interaction of gold clusters with ligands.
I want to compare some properties with and without considering relativistic effect by using these basis sets. 

Therefore I don't know how can I omit relativistic effect from these basis sets.

Thanks a lot
 Nazanin
 
Assistant  Professor
Department of Physical Chemistry, 
Chemistry and Chemical Engineering Research Center of Iran 
P.O. Box 14335-186, Tehran, Iran.




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