Does anyone have experience of using the metagga and hfexchange keys for
large molecules?
The newsletter (March 2004) refers to the 'feasibility of using this
option for up to 50 atoms'. I would like to apply it to a rather larger
system (80 atoms), but have been stuck at 'SCF converged' for 2 days (vs
<1 hour to converge the SCF). Is a calculation of this size feasible but
just very long, or am I wasting my time?
Thanks for any guidance.

John McGrady
Received on 2005-06-01 21:34:16