| 6:10:24 AM PDT - Mon, Oct 3rd 2011 |
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Dear NWChem users and Developers!
As discussed in another topic I try to run CCSD(T) calculations in the TCE module to obtain electric dipole moment and polarizability. Now I finished the test calculations and turned to the actual problem. For these systems I want to do the following
tce
freeze atomic or core
ccsd(t)
io ga
2eorb
2emet 3
tilesize 15
end
set tce:lineresp T
set tce:afreq 0.000
set tce:respaxis T T T
task tce energy
for which I use a 6-311g** basis set. If I do so for higher symmetry structures with C2v, D2h symmetry the calculation converges normally. With the same number of atoms but lower symmetry (of course by symmetry more integrals have to be calculated explicitly) , C2 or Cs, the calculations produce the error
0: error ival=4
This error always occurs in one of the first steps of CCSD Lambda iterations so after the CCSD routine is finished.
I am aware of the fact that these calculations are computationally more expensive but I also doubled the amount of processors used in the calculation but still the error keeps appearing. So far I have used
memory stack 800 mb heap 100 mb global 1000 mb
and increased it to
memory stack 2320 mb heap 180 mb global 2000 mb
but without solving the problem.
I would be pleased for any suggestion how I could solve this issue.
Thanks in advance and all the best
Sven
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