Subject: Re: CCL:geometry optimizations

From: Patrick Bultinck <[email-masked]>
Date: Tue, 19 Jul 1994 13:42:04 +0200 (MET DST)

On Mon, 18 Jul 1994, Jonathan Stevens wrote:

> 
> 
> hello,
> 
>    i am interested to know if there is a good text, or review article,
> explaining and detailing the various techniques of ab initio molecular geometry
> optimizations. 
>                            Thank you in advance,
>                                          Jonathan E. Stevens
> 
> 
> 
Have a look at :

Schlegel, Adv. in Chem. Phys., ab initio methods in quantum chemistry, 
Vol. LXVII, 1987, part I, pp 249-285

It is a nice article with a lot of literature references, so you can find 
your way through a lot of literature.

In part II you can find an article by Pulay that will give you some 
interesting things on the analytical derivative methods in Quantum 
Chemistry. Methods that are among those used in optim.

greetings, Patrick, University of Ghent, Belgium

---

From: [email-masked] (Ferenc Molnar)
Date: Mon, 18 Jul 94 17:23:03 +0200

Hi,
try the Appendix C of "Modern Quantum Chemistry", by
Szabo, A., and Ostlund, N.S., McGraw-Hill.

Best regards,

Ferenc

Ferenc Molnar

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