CCL: G09: CCSD method and large basis Sets
- From: Roger Robinson <scu98rkr:+:gmail.com>
- Subject: CCL: G09: CCSD method and large basis Sets
- Date: Wed, 18 Jan 2012 16:05:18 +0000
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