From: Robert H. <ha...@st...> - 2020-10-28 11:26:45
|
Just pointing out that Jmol can natively read all of the many NBO file types. Note the NBO command. There should be no longer any necessity to work through WebMO or cube files. Connor, feel free to send me links to these files so that I can do some checks. nbo *The NBO (Natural Bond Order) command is a variant of the MO <https://chemapps.stolaf.edu/jmol/docs/index.htm?ver=14.29#mo> command. The two commands are the same, but for a few additional capabilities specific to NBO. The NBO command allows a TYPE keyword. Specifying the orbital type -- one of AO, PNAO, NAO, PNHO, NHO, PNBO, NBO, PNLMO, NLMO or MO -- results in immediate loading of the corresponding ""plot"" file xxx.32-xxx.41 if present. This is generally done after a .47 archive file has been loaded, but any of the other files loading will trigger the loading of the .47 file. (In this case in Jmol file extensions are significant and are used.) * (Actually, it is no longer experimental -- it has been in service for several years.) Bob |