ARMCI error


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Here's a typical input file. First, I calculate the electronic structure with Hartree-Fock to ensure convergence. For that, I use a fragment guess. This calculation is fine. It's the DFT that crashes. I tried using an atomic guess in the DFT block without success. If you want the full input file with the geometries, I can send it by email (it is quite long).

echo
start
memory 80000 mb

geometry full units angstrom noautoz nocenter
...
symmetry c1
end

geometry frag1 units angstrom noautoz nocenter
...
symmetry c1
end

geometry frag2 units angstrom noautoz nocenter
...
symmetry c1
end

basis
 C library 3-21g*
H library 3-21g*
Au library lanl2dz_ecp
end

ecp
 Au library lanl2dz_ecp
end

set geometry full
set tolguess 1e-7
scf
direct
vectors fragment frag1.movecs frag2.movecs output HF.movecs
maxiter 400
end
task scf

dft
direct
xc b3lyp
vectors input HF.movecs output full.movecs
iterations 700
convergence ncyds 700
print "final vectors"
task dft energy