Subject: Re:CCL:BSSE in calc. of activation energies?

From: Caterina Ghio <[email-masked]>
Date: Fri, 16 Jul 1999 11:09:59 +0100

Dear Kalju,
    sorry for answering so late, but I just saw your message of Feb. 12,
1999.
In a paper of 1994, we addressed the problem of BSSE and geometry
deformation. You can find it in JPC 98 (1994) 486-493. Please, notice
that the third line of eq. (3) should end with a minus (-) sign (and not
with = as mistyped).
    Hoping this can help
        Best regards
            Kitty
--
PS. The CP paper is by Boys and BERNARDI (not Bernardini).
We analyzed also limited CP corrections on rigid geometries in a series
of papers: IJQC 32 (1987) 207-248. Most of the previous refs are
contained in TCA 85 (1993) 167-187 and Mol. Engineering 2 (1992)
137-152.
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Dr. Caterina Ghio
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