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
|