|Posted on Thursday, October 30, 2014 - 9:32 pm: |
It appears that WebMO is not properly parsing the NBO6 output. If I use the built-in WebMO (Gaussian) template for v 3 and simply modify the keyword [pop=(full,nbo6read)] and the additional input ($NBO6 ...), the job runs smoothly, but the java display of the parsed output has no occupancy data and the energies have the dreaded ********** output. On that note, is there any way to allow for sorting of NBO NHO and NBO output according to energy or occupation? Often the ordering is not as logical as one would like. Thank you.