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

From: "Dr. Heinz Schiffer" <[email-masked]>
Date: Thu, 27 Mar 1997 09:10:57 +0100

Tan Howe Siang wrote:
> 
> 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.

There are 2 recently published papers about exactly that subject :

	Anthony P. Scott and Leo Radom
	Harmonic Vibrational Frequencies: An Evaluation of Hartree-Fock,
	Moller-Plesset, Quadratic Configuration Interaction, Density
	Functional Theory, and Semiempirical Scale Factors
	J. Phys. Chem. 100 (1996) 16502-16513

	Ming Wah Wong
	Vibrational frequency prediction using density functional theory
	Chem. Phys. Lett. 256 (1996) 391-399

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