From chemistry-request@ccl.net Fri May 14 17:52:33 2004
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From: Kirk Peterson <kipeters|at|wsu.edu>
Subject: Re: CCL:AUG-cc-pVDZ exponent (CISD?)
Date: Fri, 14 May 2004 15:54:49 -0700
To: skpang|at|ctimail.com
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Patrick,

of course the primitives corresponding to the occupied Hartree-Fock  
orbitals have
been optimized at the HF level of theory.  The diffuse s and p  
functions are also
optimized at the HF level for the anion, but the diffuse polarization  
functions (as well
as the regular polarization functions) were optimized at the CISD  
level.  Note that the
resulting exponents are relatively insensitive to whether CISD, MP2,  
CCSD(T), etc.
are used.

best regards,

Kirk Peterson


On May 14, 2004, at 9:06 AM, skpang|at|ctimail.com wrote:

> Dear all,
>
> Are all exponents of primitive gaussian functions (s, p,d(polarization
> function) and diffuse function) in AUG-cc-pVDZ optimized by CISD?
>
> Best regards,
>
> Patrick
>
> My e-mail address is skpang|at|ctimail.com
>
>
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