| 4:29:56 AM PDT - Fri, Aug 16th 2019 |
|
Following the advices in these threads
http://nwchemgit.github.io/Special_AWCforum/st/id2535/Trouble_with_negative_freque...
http://nwchemgit.github.io/Special_AWCforum/st/id2763/Frequency_Analysis_Grid_Dens...
I also used "grid huge" but it did not help either. Furthermore, the use of this option increased the calculation time to the extent that the numerical frequency calculation is faster with the "grid fine" option. The latter calculation gives only positive frequencies.
There seems to be a problem with analytical frequency calculations in NWChem.
|