HF SCF Oscillating and Failling

Clicked A Few Times

7:56:14 AM PST - Tue, Dec 18th 2018

Hello,

I am running a CCSD and the SCF is oscillating and then failing due to running out of cycles (100). The system is carbon, hydrogen, oxygen and nitrogen and I'm using aug-cc-pVDZ. Here's the partial input:

""""""""""""""""""""""""
scf

   thresh 1e-6

   RHF

   singlet

   sym off

   maxiter 100

end

ccsd

   thresh 1e-6

   freeze atomic

   nodisk

end

task ccsd optimize
"""""""""""""""""""""""

Anyone got some ideas on how to get convergence?

Thanks,
Stacey

Clicked A Few Times

12:20:00 PM PST - Tue, Dec 18th 2018
Figured it out....in the SCF block, I added "nr 0". That seems to get the job done.

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