Subject: RE: Gaussian98W memory requirements

From: "Igor Avilov" <avilovi^at^averell.umh.ac.be>
Date: Mon, 20 Jun 2005 10:25:40 +0200

Dear Guenther,

My personal experience shows that for single-point and optimization procedures 10-15 MegaWords/80-120 MB (as set by %Mem= keyword) is sufficient for a large majority of cases. On the contrary, you would like to use all available memory for frequency/excited states calculations. Regarding your error: did you check the gaussian's default values for memory usage on your machine?

Of cause, a specialist in gaussian will be able to answer your question more precisely, just looking at your error message. Did you try to ask Gaussian support team?

Best regards,
Igor.

-----Original Message-----
From: Computational Chemistry List [mailto:chemistry-request^at^ccl.net]On
Behalf Of rer
Sent: vendredi 17 juin 2005 21:10
To: chemistry^at^ccl.net
Subject: CCL:Gaussian98W memory requirements

Hello together,

there are actually two questions. The first
relates to an observation made by scanning the CCL
archive. In almost regular time spans the question
appears what to with the error codes given by
Gaussian after a link dies. Surprisingly (at leat
so me), a summuray of responses to these questions
is apparently never posted. Does it mean that
these error codes are only for the specialists
> from Gaussian Inc., because no member of this list
(THE experts, I suppose) has an answer to these
questions so that no summary can be given? 

The second question relates to a hard (and
unpleasant fact). A calculation is running on
GAUSSIAN98W on a 3.4 GHz Pentium IV with 1 GByte
working memory and 100 GByte disk space. Following
the use of internal memory during a run it is
found that the code never uses the internal memory
to more than 20%. The calculation is a point
optimisation of a lanthanide molecule with 8 water
molecules (other ligand combinations were tested,
the observation is the same - it seems to depend
on the fact that a lanthanide ion is used). SDD
pseudo cores with SDD basis sets is used for the
lanthanide ion, the basis set for the light
elements were successively reduced to 3-21G* (with
no effect). The algorithm converges. Upon going
into the next 'round', it dies with the following
message:

 Compute integral first derivatives.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Symmetry not used in FoFDir.
 MinBra= 0 MaxBra= 3 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T
DoRafI=F ISym2E= 0 JSym2E=0.

 Insufficient memory for a single shell
combination in PrsMar called from PRISM:

 LenV=    57934341 MaxCom=           0
 Error termination via Lnk1e in
d:\gaussian98w\l703.exe.

Any suggestion to get around this nasty problem is
highly welcome - as is contact to other CCL
members doing Gaussian calculations with
lanthanides.

Best regards and thanks in advance

				Guenther
				Passau, Freiberg & Toronto

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