My calculation with wB97M-(2) failed. It is a simple sp calculation:
When I tried with a small molecule (CH4), it finished successfully. However, when I tried the system I am interested in (140 atoms), if failed with the following error:
wB97M-V orbitals are now ready for the wB97M(2) calculation.
wB97M(2) energy = Exch (0.62194 SRHF + 1.0 LRHF + wB97M(2)_EXCH) +
Corr (wB97M(2)_CORR + 0.34096 MP2 + 0.65904 VV10(b=10))
SCF time: CPU 49897.38 s wall 3286.16 s
SCF energy in the final basis set = -5689.58991609
Total energy in the final basis set = -5689.58991609
Q-Chem fatal error occurred in module 0, line 363:
Logic error in TrnAlg.
Can anyone give me some idea what might be the problem? Thank you very much.