CCL: G09: CCSD method and large basis Sets



 Sent to CCL by: Roger Robinson [scu98rkr^-^gmail.com]
  Dear All,
 
I want to accurately calculate barrier heights for several sets of reactions.
 
I am looking at molecules up to say 9-10 large atoms + Hydrogens. Currently I am using G09 for my calculations
 
For most of my work I am looking at using the M06-2X functional for calculating geometries, frequencies and zero point energies and for other bits and bobs.
 
I have just about managed to install GAMESS and I am considering maybe the M08-SO functional for future work.
 
But a I also need to calculate the barrier heights with as much precision as possible.
 I have looked at a few papers such as
 
Kinetics of hydrogen-transfer isomerizations of butoxyl radicals by Zhen and Truhlar
 They suggest CCSD(T)/CBS+CV+Rel.//M06-2X/MG3S as a very accurate method.
 
Im looking at slightly bigger molecules them and I probably dont have the same resources available as them.
 
I have managed to calculate barrier heights at the CCSD(T)/aug-cc-pVDZ//M06-2X/MG3S level so far. I am currently trying to do so at the CCSD(T)/aug-cc-pVTZ//M06-2X/MG3S level.
 
So far the RWF files have got to ~330GB ! Im not too sure I have the resources to do this.
 The Timings Comparisons on http://cccbdb.nist.gov/
 
Seem to suggest VTZ will be 42 slower for a molecule with 3 large atoms, which does nt sound right to me. This might be becuase the examples on http://cccbdb.nist.gov/ run quite quickly so there is alot of I/O activity ?
 42 times longer would be well beyond my capabilities.
 Does anyone have any though on  CCSD(T)/maug-cc-pVTZ or CCSD(T)/cc-VTZ.
 
Would CCSD(T)/aug-cc-pVDZ//M06-2X/MG3S be about as accurate as Im going to get for a molecule with 9 carbons ? I can use 12 core machine shared memory machines but Im hoping the jobs last weeks not months.
 Any help appreciated,
 Roger