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TD-DFT static memory issue

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Author Post
Member
Registered: Jul 2019
Posts: 1
Dear Qchem team,

I am running TD-DFT with PBE0 and cc-pvtz basis set for a large molecule (2572 basis functions) and I need to calculate many excited states (N=60). So Qchem runs fine up to N=40 but when I ask for N=50 the calculation is aborted after the SCF cycle. From what I read in the manual, I understand that I need to increase the static memory. But I do not know how to do this so that it will still be consistent with the total memory that I am using.
Here are the details regarding the memory for the N=40 calculation(running in 4 nodes with 16 cpus each):
mem_total 5000
mem_static 2500

Thanks,
Georgia
Administrator
Registered: Oct 2017
Posts: 22
Dear Georgia,

Could you write how much memory do the nodes have? The amount of requested memory should not go over the available memory.

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