Subject: how to get BSSE of systems with ECP basis sets

From: "Rongjian Sa" <[email-masked]>
Date: Tue, 17 Dec 2002 21:28:15 +0800

Dear everyone:

I want to consider the BSSE of cation benzene systems. And I have put ECP basis sets for metal cations. Thus I can not use the massage keywords in Gaussian98 program. So I wander if you can tell me how to treat this problem? Are there any ways to get BSSE use Gaussian98 program? I would appreciate your kind help!

Sincerely yours,
Rongjian Sa

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From: John Bushnell <[email-masked]>
Date: Tue, 17 Dec 2002 18:20:35 -0800 (PST)

Hi,

  Haven't done this, but I would do a first pass using the 'gfinput'
keyword to get the valence basis, then just include those as the
basis set for the metal (ghost) atoms (as a "general" basis set).
I can't imagine that BSSE would be effected by the core/ECP of the
metal anyway, as they shouldn't overlap with your ligands to any 
significant extent.

   - John

On Tue, 17 Dec 2002, Rongjian Sa wrote:

> Dear everyone:
> 
> I want to consider the BSSE of cation benzene systems. And I have put
> ECP basis sets for metal cations. Thus I can not use the massage
> keywords in Gaussian98 program. So I wander if you can tell me how to
> treat this problem? Are there any ways to get BSSE use Gaussian98
> program? I would appreciate your kind help!
> 
> Sincerely yours,
> Rongjian Sa