| 6:31:19 AM PDT - Mon, May 1st 2017 |
|
| This is not possible within NWChem. The coupled-perturbed Kohn-Sham equation solver assumes integer occupations of the orbitals. The error you are getting is most likely from when the code checks to see if you are at a stationary solution of the SCF equations. Since you performed your SCF with fractional occupation numbers and the code checks the solution using integer occupation numbers, it finds that you are not at a stationary solution and aborts.
|