Fukui calculation

Just Got Here

9:15:52 AM PDT - Fri, Aug 2nd 2013
Hi everyone I would like to know how to interpretate the results of a Fukui calculation. At the end of the file 7 tables are output. According to SP-DFT approach 8 potential changes are possible (spin polarization and electron transfer respectively). Does anyone know which table is referred to what? Thank you very much in advance Inaki

Just Got Here

2:03:31 AM PDT - Mon, Aug 12th 2013
Quote:Inaki Aug 2nd 4:15 pm Hi everyone I would like to know how to interpretate the results of a Fukui calculation. At the end of the file 7 tables are output. According to SP-DFT approach 8 potential changes are possible (spin polarization and electron transfer respectively). Does anyone know which table is referred to what? Thank you very much in advance Inaki FYI: Apparently I made a typo in the following command: print " Fukui information" and the reason why all the legends and header info related to fukui subject were missing!