Son,<div>You should try running the HF with a smaller basis set and then follow that with the aug-cc-pvdz HF calculation. When I use 6-31g(d) initially both calculations converge nicely.</div><div>Thanks,</div><div>Benj FitzPatrick</div>
<div><br></div><div>...</div><div><div>basis=6-31g(d)</div><div>{hf;wf,47,1,1;}</div><div>basis=avdz</div><div>{hf;wf,47,1,1;}</div></div><div><br></div>