Error in IR calculation

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Forum Vet

9:44:00 AM PDT - Thu, Aug 11th 2016
use direct SCF
You are either running of disk space or getting a disk error. Switching to direct SCF will circumvent the problem scf direct end http://nwchemgit.github.io/index.php/Release66:Hartree-Fock_Theory_for_Molecules#DIRECT_and_...