New to NWChem and Avogadro...running the Getting started example

Just Got Here

3:08:05 AM PDT - Wed, Jun 5th 2019
Hi, I'm new to NWChem, I have installed it on OSX and all seems fine. I run the "Water Molecule Input File" exactly as in the NWChem Getting Started page with no errors and get 12 output files (h2o_freq.c, h2o_freq.zmat, h2o_freq.b, h2o_freq.b^-1, h2o_freq.p, h2o_freq.drv.hess, h2o_freq.mp2nos, h2o_freq.hess, h2o_freq.fd_ddipole, h2o_freq.movecs, h2o_freq.nmode, h2o_freq.db0) I understand from the Avogadro page that I can "simply open an NWChem output file to see the frequencies calculated". Which output file? None of the ones I've got will open in Avogadro. I've also tried piping the log that NWChem prints to stdout to a file and trying to open that resulting file; that won't open in Avogadro either. Given that I'm new to both pieces of software (though both appear to be working fine as far as I can tell). I'm at a bit of a loss to see whether the problem lies in my use of NWChem or Avogadro... can anyone help please?

Gets Around

1:07:51 PM PDT - Mon, Jun 10th 2019
Hi, I have had no luck opening any NWChem output file in Avogadro (v 1.20 for Windows). I recommend WebMO. A local copy of WebMO can be installed which will submit jobs and analyze output from a local running copy of NWChem, as I understand it. (I have done a similar thing with Gaussian on Windows systems only.) Note that the free version of WebMO cannot visualize MO's or electron density surfaces. However, on the WebMO (Pro version) working demo site (https://www.webmo.net/demo/index.html), NWChem output.out files of any length can be uploaded and the full results visualized. Or, you can do the same thing on the Univ of Alaska webmo site as guest user (https://chem2.uaf.edu/facilities/WebMO/). In fact on this site, the guest account can use up to 60 min of cpu time for MOPAC or NWChem jobs. John Keller