Subject: Re: CCL:g03 Error Message

From: "M.T.Storr" <m.t.storr{at}reading.ac.uk>
Date: Mon, 11 Aug 2003 14:48:35 +0100 (BST)

Hi,

in response to my question regarding the above-mentioned error, I thought 
that I would send some further details to clarify things.
The calculation that I am attempting is being run upon an IBM SP3 and as 
such has been compiled as a set of 64 bit executables (I hope). The 
version we have is B.02 of Gaussian03.
The input for the calculation is as follows:

%Chk=X.chk
%RWF=./1,8000MB,./2,8000MB,./3,8000MB,./4,8000MB,./5,8000MB,./6,8000MB
%Mem=256MW
# UHF/Gen SCF=(IntRep,Direct,MaxCycle=500,QC) Geom=(NoDistance,NoAngle) 
# Pseudo=Read PBC=(GammaOnly)

and will crash before the error message if one does not allow 256MW.
For reference the orginal erro message was:

<S**2> of initial guess= 2.0000
NB too large for integers on this machine.
Error termination via Lnk1e in /prod/codes/castep/gaussian/g03/1508.exe at

Any further suggestions would be gratefully received.

Many thanks

Mark

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From: dnp5*at*njit.edu
Date: Mon, 11 Aug 2003 14:21:29 -0400 (EDT)

Hello:
       I would like to know the effect of symmetry option on and off on random 
search in Sybyl. 

> From Tripos bookshelf and the references mentioned it is clear to me how random
search works and check chirality option functions but I do not understand how 
check symmetry option works. 

Thank you very much in advance.

Sincerely,

Deepangi Pandit