Dear Turbomole experts,
I have tried optimisation of molecular geometry followed by vibrational frequency calculation via aoforce in TM V.7.6.
With ECP/DFT - functional mpsts-noa2, basis set def-TZVPP, molecule NUHFI.
I got an error message:
"PREPARING NUMERICAL INTEGRATION
Remaining core memory for DFT = 475 MB
Memory needed per atom = 870 KiB
i. e. 5 atoms per loop
Calculating ground state density on molecular grid
Invalid value of nfun ( 223 ) in <mgga_r0>!
========================
internal module stack:
------------------------
force
========================
abnormal termination
force ended abnormally
"
What is wrong and how can I work that around, please?
Best regards,
JakubV