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memory requirements when running the quadratic response calculations

Posted: 22 Apr 2019, 21:46
by jtravers70
Dear All

I am running a transition dipole moment matrix calculation of a large molecule (total 169 atoms, 60 H atoms, ~2500 basis). I am able to run this calculation on a single node using 8 core and 108 Gb memory (still running). I am wondering if i can reduce the single core memory requirement by spreading the job with many cores across over several nodes. I tried to perform the calculation using 72 core and 216 Gb memory (3Gb per core), but the calculation failed at the beginning of the linear response part (LSTDHF). Do you have any suggestion on this type of calculations? The output and error files are attached.