[molpro-user] CCSD(T) memory problem

[sutay at itu.edu.tr]

Dear molpro users,

  i am studying a CCSD(T) computation for a system which is a van der waals
complex including tetracene and iodine molecules with total number of
electrons as 334.   I assigned ecp46mwb basis for iodine atom and vdz &
avdz basis sets for H and C respectively to supply the balance.

  my problem is that the CCSD(T) computation is not being completed each
time i try. I defined 1000 MW memory and using 2 CPUs, so it means
"approximately" 1000 MW * 8* 2 = 16000 MB =16 GB disk space and molpro
allocates 16 GB memory for each CPU. (and my maximum disk space is 22 GB!)

  i should compute the interaction energies for a series of points to
perform a potential energy scan, but the job stops after MP2 is completed
and 24-25 iteration steps are done before CCSD(T) part is completed.

  i need some suggestions to overcome this memory problem. Maybe, is there
any way to resume the job? or anything else.

  regards
  Berkay
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