| 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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