aoints files problem

Just Got Here

3:09:25 AM PDT - Sat, Apr 27th 2013
Dear NWChem developers and users, I am a novice of nwchem. I carried out a DFT task for a system of ~50 atoms using b3lyp/6-311++G**. My calculation parallel run using 24 cores. NWChem program produced some very large scratch files. Each aoints file was larger than 5GB. The CPU usage was very low. The running time of nwchem was much longer compared with Gaussian. How can I solve this problem to make nwchem faster? Thanks

Forum Vet

9:38:16 AM PDT - Mon, Apr 29th 2013
Direct
Please add the direct keyword to the dft input section so that all the integrals are computed on the fly and not *.aoints file is created, e.g. `dft direct end` More details at http://nwchemgit.github.io/index.php/Release61:Density_Functional_Theory_for_Molecules#DIREC...