Subject: B96 functional in G98

From: Alexander Wittkopp <[email-masked]>
Date: Wed, 26 Jan 2000 10:40:14 +0100 (MET)

Dear all,

    we tried to utilize the B96 DFT functional offered by Gaussian98, but
found for all combinations with the implemented correlation functionals
(even for the hybrid B1B96, mentioned in the manual) the following error
message:

 *********************************************
 Gaussian 98:  x86-Linux-G98RevA.5 21-Sep-1998
                  26-Jan-2000
 *********************************************
 %chk=XXXXX
 ----------------------------------------------------
 # B1B96/6-31G* Opt Freq=NoRaman Pop=None
 ----------------------------------------------------
  QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.
 # B1B96/6-31G* OPT FREQ=NORAMAN POP=NONE
   '

Did anyone use that functional in Gaussian98?

We would be grateful for any advice!

Ciao,
          Alexander

*******************************************************************************
                                              ("`-/")_.-'"``-._
Alexander Wittkopp                            (. . `) -._    )-;-,_()
Institut fuer Organische Chemie               (v_,)'  _  )`-.\  ``-
Georg-August Universitaet                     _;- _,-_/ / ((,'
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37077 Goettingen   Email: [email-masked]   URL: http://www.gwdg.de/~awittko   
Germany            Phone: +49-(0)551-393290 Fax: +49-(0)551-399475

"eine ungerade Zahl, am besten prim hat immer guenstige Auswirkungen auf 
                     cache-trashing."
                                            T. Nau 
*******************************************************************************

---

From: WeiQuan Tian <[email-masked]>
Date: Wed, 26 Jan 2000 13:19:26 -0500 (EST)

Gaussian Inc. told us that some of the functionals specified in the
manula are not available for the present version, one is B1.

 Wei Quan Tian

On Wed, 26 Jan 2000, Alexander Wittkopp wrote:

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