From owner-chemistry@ccl.net Tue Jul 15 14:52:00 2008 From: "Adam Tenderholt atenderholt|gmail.com" To: CCL Subject: CCL:G: extracting nuclear resonance vib intensities Message-Id: <-37353-080715142209-28236-lph1d/9M5cpjiJA+e9QFsw]|[server.ccl.net> X-Original-From: "Adam Tenderholt" Content-Type: multipart/mixed; boundary="----=_Part_7254_8740608.1216142510422" Date: Tue, 15 Jul 2008 10:21:50 -0700 MIME-Version: 1.0 Sent to CCL by: "Adam Tenderholt" [atenderholt . gmail.com] ------=_Part_7254_8740608.1216142510422 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi Raj (and CCL'ers), Please find attached my group's gennrvs script. You'll need to install Python, numpy, numarray, and cclib. Once all of those are installed, you use it by the following command: python gennrvs.py g03_freq.log This will generate two files, spectrum.dat and displacements.txt. The first is just x,y data that can be plotted and the second is the magnitude of the displacements of the Fe atoms in each vibrational mode. There are other options (-n num, -w width) to control the number of frequencies to consider and the width of the gaussians used to convolute the data. If you intend to publish any generated spectra, please contact me directly so I can give you the proper citation. Also, this script is released under an open source license (GNU GPL), so feel free to distribute it to friends, colleagues, etc. as you see fit. I only ask that you let me know of any modifications that improve functionality. Hope this helps! Adam On Tue, Jul 15, 2008 at 2:09 AM, Raj s r.subramanian]|[ipc.uni-stuttgart.de wrote: > > Sent to CCL by: "Raj s" [r.subramanian_._ipc.uni-stuttgart.de] > Dear ccls members, > i am searching for a tool to extract the nrvs (also called nis) intensities/spectrum from G03 freq. output (and subsequent convolution with instrumental resolution)...if anyone have some tool to do this kindly help me... > > thanks for your help. > regards, > raj s.> > > ------=_Part_7254_8740608.1216142510422 Content-Type: application/octet-stream; name=gennrvs.py Content-Transfer-Encoding: base64 X-Attachment-Id: f_fiorj1b60 Content-Disposition: attachment; filename=gennrvs.py IyEvdXNyL2Jpbi9lbnYgcHl0aG9uDQoNCiMgZ2VubnJ2cy5weSAtLSBzY3JpcHQgdG8gZ2VuZXJh dGUgTlJWUyBzcGVjdHJ1bSBmcm9tIGZyZXF1ZW5jeSBjYWxjdWxhdGlvbg0KIyANCiMgRGVwZW5k cyBvbiBjY2xpYiwgTnVtZXJpYy9udW1weSwgYW5kIG51bWFycmF5DQojDQojIENvcHlyaWdodCAo YykgQWRhbSBUZW5kZXJob2x0LCBTdGFuZm9yZCBVbml2ZXJzaXR5LCAyMDA4DQojICAgICAgICAg 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