Subject: Was: Semiempirical AIM

From: [email-masked]
Date: Fri, 28 Jun 2002 09:39:53 +0200 (MEST)

Hello,

the problem of semiempirical AIM seems to be the same as for AIM with
ECPs. This was discussed on the list before. Because of the lack of core
density.
I am mixing ECP Basis sets and 6-31g kinds of basis sets. Is it also
dangerous to analyse critical points between atoms with core density when
there is an atom somewhere else in the molecule with no core density? From
my understanding it is not.
Am i missing something?

Thanks in advance,

Stefan.

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From: "Victor Anisimov" <[email-masked]>
Date: Fri, 28 Jun 2002 12:31:03 +0200

Hi Stefan and all CCLers,

The problem between nonempirical and semiempirical AIM is slightely
in a different phase. There is a very good paper, describing a nature of the
NDDO functional:

P.L.Cummins, S.J.Titmus, D.Jayatilaka, A.A.Bliznyuk, A.P.Rendell, J.E.Grady
Chem.Phys.Letters, 353 (2002) 245-251

With best regards,
Victor.

Victor Anisimov,
FQS Poland, Fujitsu
ul. Starowislna 13-15, 31-038 Krakow, Poland
Email: [email-masked]
Web: http://www.fqspl.com.pl
Tel.(+48 12) 429-4345  Fax(+48 12) 429-6124