| 6:44:49 PM PDT - Sun, Sep 28th 2014 |
|
Just as a followup, it seems that inv_it3 belongs to an eigensolver subroutine. Since the error occurs before the MP2 natural orbital occupation numbers are displayed, I figured the error must have been arising from the generation of the NOS. By commenting out the call to mp2_make_nos in mp2_energy.F, I was able to circumvent the issue and obtain the gradients without hitting this error. This should be enough as a work-around for now.
|