Error message in "dft 3cincor"


Click here for full thread
Forum Vet
Thanks for providing more details about your problem.
My initial diagnosis proved to be off the mark, since you are clearly not over-subscribing your run, but the problem lies in the incorrect estimate of the memory requirement to store the fitted Coulomb integrals.
Therefore, the only solution you have is to add the line
set dft:n3c_dbl 4000000
I have picked the value of 4000000 since the it is larger than the value of 2930676 printed when NWChem stopped. If you still have a failure with a value larger than 4000000, please increase the value further.