CCL:G: Failure calculation of electronic density by G98

 Sent to CCL by: Jean-Christophe Poully [poully|*|]
 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]*[]
 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
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 =-Jean-Christophe Poully
 Doctorant dans l'équipe AMIBES
 Laboratoire de Physique des Lasers
 Institut Galilée
 99, avenue JB Clément
 Bureau B002