From owner-chemistry@ccl.net Fri Oct 28 05:26:00 2011 From: "Karol M. Langner karol.langner.^.gmail.com" To: CCL Subject: CCL:G: Macro or something for Gaussian 03 Message-Id: <-45758-111028041958-15509-5yEiJFSpWRD6xA5X8eka8w^server.ccl.net> X-Original-From: "Karol M. Langner" Date: Fri, 28 Oct 2011 04:19:55 -0400 Sent to CCL by: "Karol M. Langner" [karol.langner*gmail.com] Hi guys. As Geoff already wrote, cclib (cclib.sf.net) was created to do exactly this, in Python. It parses Gaussian logs, as well as logs from other programs, and serves the data as attributes of a Python object. Many of these attributes are multidimensional (MO coefficients, etc.), so NumPy is used heavily. Anyway, you might find that cclib already parses the things you want. If not, we'd be happy to integrate any scripts that people have for Gaussian or other programs. Just visit the mailing list. Best, Karol > "Edward Holland hollandej-x-Cardiff.ac.uk" wrote: > > Sent to CCL by: Edward Holland [hollandej]_[Cardiff.ac.uk] > > Would it be possible to publish this on-line somewhere? I'm currently in = > the progress of writing similar python scripts and it seems foolish = > to duplicate efforts! > > Yours > > Ed Holland > > On 24 Oct 2011, at 16:14, Jo=E3o Henriques jmhenriques!A!fc.ul.pt wrote: > > I wouldn't mind sending you a Python program I wrote to extract a > > comprehensive amount of data from gaussian03/09 logs. It has no > > integration with Excel though. I store all my data in txt files. > > Whenever I want to plot data, I just run gnuplot on them... > > > Best regards, > > > On Wed, Oct 19, 2011 at 7:56 PM, Serdar Badoglu sbadoglu##gazi.edu.tr > >> Do any of you have / know an excel macro / a little program to = > extract > >> calculated frequencies, infrared intensities, and Raman activities = > > from > >> Gaussian log file? I don't need the complete spectrum generated, I = > only need > >> the mentioned data of vibrational modes. I'm really tired of = > switching between > >> windows and reading and typing the data into spreadsheets.