Subject: Gaussian RWF files

From: David Buttar <[email-masked]>
Date: Fri, 27 Jan 95 9:55:24 GMT

Earlier in the week a message was posted giving a tip for the reducing the size
of Gaussian RWF files.

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Netters:

Recently I posed the question brought up by Chris Ehrendorfer concerning very
large RW files to Mike Frisch, unaware/oblivious to this posting. Mike's reply
was to reduce the size of the DIIS history and by not computing quadrupole and
higher moments.  He commented that the following would reduce the RW file by
2/3:

Iop(3/32=1,5/39=10)

3/32 concerns moments and 5/39 concerns DIIS cycles, a max of 10 in this
example.

Hope this helps...

Maybe it should be default?

Regards,

John

-- 

John M. McKelvey			email: [email-masked]
Computational Science Laboratory	phone: (716) 477-3335
2nd Floor, Bldg 83, RL
Eastman Kodak Company			
Rochester, NY 14650-2216
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I have tried setting these non-standard options, and running several test jobs
but I observed no difference in the size of the rwf files. Has anyone found the tip
to work ? If so, I would appreciate a copy of the data file.

                                   cheers,
                                          David.

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*   David Buttar                   Tel.(0225) 826 826 ext.5137          *
*   (Research Fellow)                                                   * 
*   Chemistry Dept.                E-mail [email-masked]       *
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From: Craig Wilson <[email-masked]>
Date: Fri, 27 Jan 95 14:15:36 GMT

> Earlier in the week a message was posted giving a tip for the reducing the size

Netters,

I think that there is a typo in the original message. According to the
Gaussian Programmers manual, the option to neglect quadrupole and higher
moments in link 303 should be IOP(3/36=1) and  NOT IOP(3/32=1).

Craig 
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* Craig Wilson                              e-mail: [email-masked]   *
* Dept. of Chemistry                                                          *
* University of Warwick                                                       *
* COVENTRY                           Phone:    01203-523523 ext. 2541   (UK)  *
* CV4 7AL                                                                     * 
* England, UK.                                                                *
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