CREOMSD(T) with 1000 basis functions - recommendations

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7:37:09 AM PDT - Mon, Oct 1st 2018

Hello,

I would like to do a CREOMSD(T) calculation on a system with 52 atoms (34 heavy atoms) using cc-pVDZ basis set. This comes to about 1000 basis functions. Does anyone have any recommendations on settings to use to make the calculation fast/efficient?

I'm using NWChem 6.8. I can use up to 10 compute nodes (24 cpus, 240 gigs of RAM). Right now my input script looks like:

""""""""""""""""""""""""""""""""
echo

memory total 10000 mb

start dimer

title "EOM-CCSD Calculations"

charge 0

geometry units angstroms print xyz noautosym noautoz

   load format xyz "input.xyz"

end

basis

   * library cc-pVDZ

end

scf

   RHF

   singlet

   sym off

   maxiter 100

   direct

end

tce

   CREOMSD(T)

   freeze atomic

   nroots 2

   thresh 1.0e-5

   2eorb

   2emet 13

end
set tce:thresheom 1.0e-4
set tce:threshl 1.0e-3

task tce energy
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""

Any recommendations would be helpful.

Thanks,
Stacey

Forum Vet

8:28:53 PM PDT - Tue, Oct 2nd 2018
Perhaps this only could be feasible on a superior coumputer installing related official softwares in USA national labs, because you may not know it is a tremendous job requiring greatly huge computing resources.

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