| 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?
|