Subject: BSSE and DFT

From: [email-masked] (Jaime Combariza)
Date: Sun, 16 Oct 1994 15:09:50 +0600

Hi netters:

I was wondering if somebody is familiar with DFT calculations where the
effects of basis sets superposition errors (BSSE) have been included?
Any system would be helpful, e.g. water dimer.

Thanks

Jaime E. Combariza

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From: "cachau" <[email-masked]>
Date: Sun, 16 Oct 1994 19:13:26 -0700

Martina Kieninger & Sandor Suhai from the Dept. of Mol. Biophysics, Deutsches
Krebsforschungszentrum, Heidelberg, Germany, have an article in a recent number
of the International Journal of Quantum Chemistry [Vol. 52, 465-478 (1994)],
titled "Density Functional Studies on Hydrogen-Bonded Complexes". They report
there BSSE calculations (counterpoise) in H-bond complexes using DFT
calculations. Some of the energy _differences_ in the energy of formation of
the complexes with/without BSSE correction are, for water dimer 3.0 Kcal/mol,
for methanol dimer 1.6 Kcal/mol, and for NH3-NH4+ complex 2.0 Kcal/mol. All
values using 6311/311/1 atomic basis set and Becke-Perdew. The paper contain
much more information (different basis sets, exchange potential schemes, etc.).
REC

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From: "cachau" <[email-masked]>
Date: Sun, 16 Oct 1994 19:47:41 -0700

In my previous e-mail I mixed values from the Perdew and Becke-Perdew
columns. The correct values using Becke-Perdew (see the original
article for details) are:

Water Dimer      2.4
Methanol Dimer   1.3
NH3-NH4+         6.3

These are the _errors_ (as computed using the counterpoise method), in all
cases using 6311/311/1 atomic basis set. All values in Kcal/mol.
REC