Why GAMESS cannot do DFT Raman?
It seems for NWChem DFT Raman, there is no definite methodology, thus it may cannot stop calculating. When there are imaginary frequencies, NWChem DFT can get results not that difficult, perhaps with peaks not far away, but completely wrong strength, e.g., ****.
Of course，methane（C1）and QA tests with NWChem DFT are OK.
Why GAMESS cannot do DFT Raman? It seems for NWChem DFT Raman, there is no definite methodology, thus it may cannot stop calculating. When there are imaginary frequencies, NWChem DFT can get results not that difficult, perhaps with peaks not far away, but completely wrong strength, e.g., ****. Of course，methane（C1）and QA tests with NWChem DFT are OK.
Very Best Regards!