I have optimized geometry using lh14t-calpbe. On aoforce I got:
PREPARING NUMERICAL INTEGRATION
Remaining core memory for DFT = 4415 MB
Memory needed per atom = 2495 KiB
i. e. 40 atoms per loop
Calculating ground state density on molecular grid
Invalid value of nfun ( 214 ) in <mgga_r0>!
========================
internal module stack:
------------------------
force
========================
abnormal termination
force ended abnormally
I assume, that nfun-error means that aoforce is not available for this functional. If I'm wrong - could somebody enlighten me?
If my interpretation is right: Where can I find the list which functionals are enabled in aoforce and mpshift for ground state structures?
Kris
turbomole 7.7
