TCE restart on BlueGene/Q


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Forum Vet
Please try the following input (and swap t/f for tce:readint/writeint and tce:readt/writet during the restart run)
start h2_tce
memory stack 1200 mb heap 500 mb global 2000 mb

geometry
H  1.0 1.0 0.0
H -1.0 1.0 0.0
symmetry c1
end
basis
  * library def2-qzvpp
end

SCF
 direct
end

TCE
  ccsd(t)
  2eorb
  2emet 15
  tilesize 16
END

set tce:writeint t
set tce:readint f

set tce:writet t
set tce:readt f


set tce:tceiop 2048


set tce:nts t

task tce energy