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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 3
Posts 868
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| 10:22:40 PM PDT - Fri, Aug 23rd 2013 |
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Keith
The input you are using can be run with the TCE module if you increase the number of processors.
If you want to stick to 16 processors, you might want to switch to the older "CCSD" module that
has small memory requirements.
I have been trying to reproduce the behavior of the input you are using and
I have come up with the two input files below.
Please keep in mind that because of the different memory requirements
for CCSD and the (T) part, you will have to use two different input files
start ccsd
title "CCSD input"
memory stack 800 mb heap 100 mb global 750 mb
geometry
C 2.12544 0.00000 0.00000
O 1.82852 -0.93172 -0.62769
O 2.42235 0.93172 0.62769
C -2.12544 0.00000 0.00000
O -1.20623 -0.32695 -0.63119
O -3.04465 0.32695 0.63119
end
basis
* library aug-cc-pvqz
end
scf
direct
thresh 1d-8
end
ccsd
diisbas 2
freeze atomic
nodisk
tol2e 1d-14
end
task ccsd
restart ccsd
title "CCSD(T) input"
memory stack 400 mb heap 100 mb global 950 mb
task ccsd(t)
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Edited On 12:13:15 PM PST - Fri, Dec 26th 2014 by Edoapra
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