Subject: Hessian calc. after optim.

From: Patrick Bultinck <[email-masked]>
Date: Thu, 15 Feb 1996 10:07:28 +0100 (NFT)

Dear,

I am doing some Gaussian 94 geometry optimizations, and want to 
automatically evaluate the 'true' hessian after the optimization, while 
using a guess hessian during the search (updated off course at each step > 1).

Something like $STATPT HSSEND=.TRUE. $END in GAMESS (US). Gaussian told 
me to do a separate Freq run, but is there no such thing as in GAMESS, 
namely an automatic hessian evaluation on the optimized geometry in G94.

I'm sorry to ask here, but some books on G94 are apparently sold out, and 
will be sent to me later, when they are available again.

Thanks
*******************************************************************************
Patrick Bultinck			Macrocycles Quantum Chemical
Ph. D. Student				Calculations
Dept. Inorganic & Physical Chemistry 
University of Ghent			Tel. Int'l code/32/9/264.44.44
Krijgslaan 281 (S-3)			Fax. Int'l code/32/9/264.49.83
9000 Gent				E-mail : [email-masked]
Belgium					http://allserv.rug.ac.be/~pbultink/
*******************************************************************************

---

From: Artem Masunov <[email-masked]>
Date: Thu, 15 Feb 1996 22:33:12 -0500 (EST)

[email-masked] wrote:

>using a guess hessian during the search (updated off course at each step 1).

Try

#P Opt Freq

In Gaussian94 it will do optimization followed by Hessian cals. on 
optimized geometry (note that Hessian will not be printed without "P").
Hope it helps,
Artem

      __   _________ 
     /  \ /  _   _  \   Artem Masunov - [email-masked]
    /    \\  \\  \\  \       Chemistry Department, Hunter College
   /  /\  \\  \\  \\  \          City University of New York
  /  ____  \\  \\  \\  \     695 Park Avenue, New York, NY 10021
 /__/\__/\__\\__\\__\\__\ Tel: (212) 725-0317, Fax: (212) 772-5332
 \__\/  \/__//__//__//__/