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
