Subject: IR FREQS OF OZONE, ANSWER

From: elewars <[email-masked]>
Date: Tue, 23 May 2000 19:33:46 -0400

2000 May 23

Hello,

Regarding the IR frequencies of ozone (question below):

Ozone is a well-known "pathological" (Foresman and Frisch, p 118; J. B.
Foresman and A. Frisch, Exploring Chemistry with Electronic Structure
Methods, 2nd Ed., Gaussian Inc., Pittsburgh, 1996; see too p 35)
molecule when it comes to accurate ab initio calculations (another is
FOOF). See Jensen (F. Jensen, Introduction to Computational Chemistry,
Wiley, New York, 1999), p 115 and particularly ("The vibrational
frequencies of O3") p 287. O3 seems to respond well to DFT calculations.

E. Lewars
============

Hello CCL'ers

I have been trying to calculate IR Frequencies for Ozone using an MP2
wavefunction, but I have recently been informed that this will not work
due to problems with ozone and IR freqs calculated using said
wavefunction, I was just wondering if anyone had any references related
to
this problem?

Cheers

Alistair

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