CCL:G: Failure calculation of electronic density by G98

[Jean-Christophe Poully <poully{}galilee.univ-paris13.fr>]

 Sent to CCL by: Jean-Christophe Poully [poully|*|galilee.univ-paris13.fr]
 I see only two possibilities: _ Choosing a lower-cost computational method,
                              _ Submitting your
 calculation on a cluster in order to run parallel
 calculations and increase memory.
The first one can include QM/MM method, depending
 on which information you want to get. To my
 knowledge, only MM or semi-empirical methods can
 treat all the atoms for such a big molecule on a single PC.
 Have a nice day!
 JC Poully
 At 02:06 06/11/2008, you wrote:
>  Sent to CCL by: "Yi-wen  Dong" [typ2469]*[163.com]
>  Dear Dr. JC Poully,
>  Thank you for your replying.
> I have difficult in increasing the memory, as
>  when the %mem is increased to over 1550 mw, the
>  calculation crashs immediately on my Dell 450
>  computer. On the other hand the maxdisk has a
>  limit of 2 GB for G98 (1960mw correspond to 1.6
>  GB), thus the possibility of increasing the
>  memory and maxdisk appear to impossible for this
>  very large molecule (about 350 atoms). Would you
>  like to tell me further suggestions for me about
>  the failur calculation? Thank you very much!
>  Best wishes!
>  Dr. Y.-w. Dong
>  -= This is automatically added to each message by the mailing script
>  =-Jean-Christophe Poully
 Doctorant dans l'équipe AMIBES
 Laboratoire de Physique des Lasers
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