From NWChem
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Gets Around
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| 9:56:49 AM PDT - Tue, Jun 5th 2012 |
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Thanks Andy.
Speaking of contributions, one thing I saw on your blog was that you had done some basic work at least to try to get ECCE to support Gaussian 09. That would actually be a great thing to get back into the ECCE distribution. We've had two other sites ask about it (I'm actually not sure if one of those wasn't you although I'm guessing not), but we don't have the funding to do it all here. As you probably found, it really is just a matter of figuring out if there are any deviations of the format of Gaussian input and output files for various theories and run types since the last Gaussian release we supported. We share all the same basic set of property parsing scripts between the different Gaussian versions (going back to G94 I think) and then just have unique ones when there are differences. Since the Gaussian developers know that a lot of add-on products depend upon them maintaining consistent file formats, it's usually not a big task. I'd like to maintain support for Gaussian 03 instead of replacing it, which means it's a bit more work than "remapping" Gaussian-03 to really invoke Gaussian-09 (not sure if that's how you did it already). Mostly it's a matter of finding those (none should involve C++ coding--all python, perl and some XML registry file changes) file by searching for strings like "g03" and then doing some copy/paste.
Gary
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