Subject: Re: CCL:DFT vs. HF (Vib. Freq.)

From: [email-masked] (Douglas A. Smith Ph.D.)
Date: Thu, 27 Mar 1997 09:30:48 -0500

We recently finished a study that has been accepted for publication in Chem.
Phys. Lett. entitled "Computational Density Functional Theory Vibrational
Spectra of Cubane."  In this, we compare the performance of various DFT
functionals for predicting cubane vibrational harmonic frequencies and
compare these to HF, LMP2, and experimental values.  Both uniform and
non-uniform scaling factors are developed.

Anyone wishing a preprint (if you don't want to wait for the publication to
appear) should please just email me and I will get one out through the mail.

Doug Smith

>Dear CCL
>       I wonder if anyone out there knows of any literature regarding the
>the DFT and HF method and the comparison between the 2 methods for the
>computing of the vibrational frequencies of simple molecules (especially
>organic molecules like CCL4). 
>       Thank you. 
>
>
>
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