Author Topic: Heavy DFT calculations  (Read 2010 times)

evgeniy

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Heavy DFT calculations
« on: January 16, 2012, 03:20:30 pm »
Hi,

I faced a substantial retardation of a DFT calculation (B3LYP) on increasing in ~1.7 times
the number of basis functions (bf). Namely, for ca. 2400 bf the time of dscf is ~7 min :) .
For ~4000 bf the computational time amounts to  ~15 hours   :( (the number of CPUs
is the same in both cases). I would rather expect ~2 hours (or less) instead of 15 hours.
What can be the reason and how to overcome this? Hope someone knows. Thanks!

Best,
Evgeniy
« Last Edit: January 16, 2012, 03:43:35 pm by evgeniy »