Subject: Re: CCL:G:G94 dimens. error detected by BadBas

From: Danne R Rasmussen <[email-masked]>

Marciel,

    Raffenetti are only used if you do your SCF conventionally.  Most machines
are set by default to do direct SCF.  But if this is not set you need to use
SCF=direct.  

Danne

----------------------------------------------------------------------
Danne R Rasmussen                                   Ph: +61-2-62495280
                    Research School of Chemistry
                   Australian National University
                       Canberra, ACT, 0200

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

---

From: "Curt M. Breneman" <[email-masked]>

Dr. Torrent,

Have you tried increasing the memory available to Gaussian by placing a
"%mem=N" command in the header of your .COM file?  Since I am not
familiar with the amount of RAM in your particular configuration, I must
make some assumptions --

Try this line at the beginning of your .COM file:

%mem=10000000 

This should increase the memory allocation for Gaussian to 10 million
words of RAM.  This has often cured the general type of error that you
are getting.

Curt Breneman
Associate Professor of Chemistry
RPI

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

---

From: Giovanni Scalmani <[email-masked]>

Dear Maricel,

   BadBas is at line 3111 of l301.F and is called only by GInput which
is the driver routine of l301.exe (line 1 of l301.F). According to
the source code, the message you get can only be issued in you are
using conventional (i.e. non-direct) SCF. Do you really need two-
electron integrals to be written out on disk ? 
   Note that the limit of 255 is something related to storing integer
labels of integrals into working precision words (see BadBas), i.e.
it doesn't look like a matter of changing a Parameter statement and
recompile.

   Hope this helps,

   Giovanni

----------------------------------------------------------------------
Scalmani Giovanni, PhD student           [email-masked]
Dipartimento di Chimica Fisica ed Elettrochimica 
Universita' degli Studi di Milano 
via C.Golgi, 19                                 Phone: ++39-2-26603254
20133 Milano (Italy)                              Fax: ++39-2-70638129
----------------------------------------------------------------------

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

---

From: "Gert von Helden" <[email-masked]>

Did you try scf=direct ?
If my memory serves me right, there is a hard limit of 255 basis functions
for the storage of the inegrals to disk . This has to do with the labeling
of the <ij|kl> integrals. This limit is much higher for a direct scf calc.

Hope that helps,  Gert

-- 

Gert von Helden  
Dept. of molecular and Laser Physics, University of Nijmegen, Netherlands
e-mail: [email-masked], phone: (+31) 24 3652179, fax: (+31) 24 3653311

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

---

From: Jianxin Guo <[email-masked]>

Hi,  Maricel:
  there are several methods to do. 1) try to use command %mem
2) try using conventional SCF instead of direct SCF. 
Hope this will helps
Jianxin Guo

---

From: lorentzian.com!gaussian.com!fox (Doug Fox)

Dr. Torrent,

   This limit only applies to conventional SCF.  For a problem of this 
size direct SCF will hand such a problem and will be faster.  Also 
direct SCF can run in parallel for this problem, conventional SCF cannot.
Direct SCF is the default so you simply need to remove SCF=NoDirect
or the similar option.

  Douglas J. Fox
  Director of Technical Support
  [email-masked]