From:	"Van Dam, HJJ (Huub)" <h.j.j.vandam$at$dl.ac.uk>
Date:	Mon, 09 Jun 2003 09:27:25 +0100
Subject:	Summary: Accuracy of RPA linear response calculations

Dear CCLers,

I would like to thank everyone who responded to my question:

 > I am planning to do some large scale calculations of excitation spectra
 > in the Random Phase Approximation (RPA). However, before I burn vast
 > amounts of CPU cycles I would like to have a good idea of how sensible I
 > can expect the results to be (in comparison to experimental results).
 > Could you suggest some recent review papers on applications of this
 > theory, please?

As far as the review papers go I would to thank Mark Thompson and Geoff
Hutchison for pointing me to
 
    Accurate Prediction of Band Gaps in Neutral Heterocyclic Conjugated
Polymers
    Geoffrey R. Hutchison, Mark A. Ratner and Tobin J. Marks
    J. Phys. Chem. A (2002) 106(44) p. 10596-10605.

the paper compares ZINDO/RPA, HF/RPA and TDDFT/RPA (among other
methods) on 60 conjugated organics using AM1 and DFT geometries .

Best wishes,

    Huub

--

========================================================================

Huub van Dam                               E-mail: h.j.j.vandam$at$dl.ac.uk
CCLRC Daresbury Laboratory                  phone: +44-1925-603362
Daresbury, Warrington                         fax: +44-1925-603634
Cheshire, UK                               mobile: +44-7739-330511
WA4 4AD

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