From owner-chemistry@ccl.net Tue Jul 15 03:32:00 2008 From: "Kayla M Keller k.keller()sussex.ac.uk" To: CCL Subject: CCL:G: G03 IRC Calculation Message-Id: <-37350-080715032906-20529-YFhVYmupf9miDiQXlN/oKA..server.ccl.net> X-Original-From: "Kayla M Keller" Date: Tue, 15 Jul 2008 03:29:03 -0400 Sent to CCL by: "Kayla M Keller" [k.keller[]sussex.ac.uk] Dear CCL community, I've been trying to run an IRC calculation using G03 and have already been successful in running the calculation with the default 6 points. However, when I try to expand the path using the MaxPoints option it still only evaluates 6 points. My route card is below and I have tried several variations including interchanging CalcFC and MaxPoints=# as well as varying the number of requested points, all ending with the exact same result - evaluation of only 6 points. # HF/Gen Pseudo=Read IRC=(CalcFC,MaxPoints=20) gfoldprint pop=min I would greatly appreciate any insight or suggestions you may have. Sincerely, Kayla M. Keller -- Kayla M. Keller Computational Inorganic Chemistry Turner Group Department of Chemistry University of Sussex Falmer Brighton BN1 9QJ UK k.keller|sussex.ac.uk From owner-chemistry@ccl.net Tue Jul 15 05:15:02 2008 From: "Raj s r.subramanian]|[ipc.uni-stuttgart.de" To: CCL Subject: CCL:G: extracting nuclear resonance vib intensities Message-Id: <-37351-080715050923-20008-LQoVmJ5b9DZxez7mGkUSXw[*]server.ccl.net> X-Original-From: "Raj s" Date: Tue, 15 Jul 2008 05:09:18 -0400 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. From owner-chemistry@ccl.net Tue Jul 15 11:36:00 2008 From: "Gianluca Rossato gianluca.rossato.!=!.gmail.com" To: CCL Subject: CCL: Autodock4 error message parsing dlg output file Message-Id: <-37352-080715052640-27098-QTSK6M3f/1F8NgNs+FMNPg!=!server.ccl.net> X-Original-From: "Gianluca Rossato" Date: Tue, 15 Jul 2008 05:26:36 -0400 Sent to CCL by: "Gianluca Rossato" [gianluca.rossato|,|gmail.com] Hi everyone, I did a virtual screening using a list of small ligands using Autodock4, I wrote some c shell scripts to do it automatically and I prepared all the pdbqt files, grid and input files. The autodock4 script runs properly; Reading the output files with a text editor they looks correct retrieving scoring and energy values as usual. When I try to analyze the docking output with ADT, in the python shell I have this error message.. Could someone help me? Thank you in advance Gianluca IDLE 1.2.1 ==== No Subprocess ==== >>> ERROR ********************************************* Traceback (most recent call last): File "MGLToolsPckgs/ViewerFramework/VF.py", line 716, in tryto result = apply( command, args, kw ) File "MGLTools-1.5.1/MGLToolsPckgs/AutoDockTools/autoanalyzeCommands.py", line 2818, in doit d.readDlg(dlgFile) File "MGLTools-1.5.1/MGLToolsPckgs/AutoDockTools/Docking.py", line 74, in readDlg dlo = DockingLogObject(self, dlgFile) File "MGLTools-1.5.1/MGLToolsPckgs/AutoDockTools/Docking.py", line 337, in __init__ parser.parse(filename) File "MGLTools-1.5.1/MGLToolsPckgs/AutoDockTools/DlgParser.py", line 106, in parse self.match(allLines) File "MGLTools-1.5.1/MGLToolsPckgs/AutoDockTools/DlgParser.py", line 219, in match apply(d['func'], (lines,), {}) File "MGLTools-1.5.1/MGLToolsPckgs/AutoDockTools/DlgParser.py", line 679, in getModelLines self.makeModels(modelList) File "MGLTools-1.5.1/MGLToolsPckgs/AutoDockTools/DlgParser.py", line 775, in makeModels clist.append(self.makeModel(curMod)) File "MGLTools-1.5.1/MGLToolsPckgs/AutoDockTools/DlgParser.py", line 799, in makeModel d['run'] = int((ll)[3]) ValueError: invalid literal for int() with base 10: 'MGLTools-1.5.1/bin/NET/DockingRun_v01_080714/ZINC00013562_NET/ZINC00013562_NET_protein_v02.dpf' 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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I have 2 ring systems separated by more than 7 A. I have tried using the nosymmcav keyword and gave it more memory but this doesnt help. Im using MP2 /6-31G*(0.25). Does anyone have an idea what these errors are and how to fix them? Input and errors are included. Input #1 %rwf=1.rwf, 40GB %nosave %mem=1750MB %nproc=4 #mp2/6-31G extrabasis 6d gfinput SCF=tight scrf=(PCM, solvent=thf, read) 3methyladenine 13 dimer interaction SP in THF 0 1 C 0.63359 1.78579 2.93125 C -0.61337 2.36612 2.93125 C 0.43709 0.36906 2.93125 N -1.57603 1.37788 2.93125 C -0.96757 0.14242 2.93125 C 1.30090 -0.74310 2.93125 C -1.52498 -1.14292 2.93125 C 0.75416 -2.01841 2.93125 C -0.64459 -2.21682 2.93125 C 1.43346 -0.70420 -3.76875 C 0.21536 -1.38777 -3.76875 C -0.98568 -0.67464 -3.76875 C -0.96862 0.72205 -3.76875 C 0.24948 1.40562 -3.76875 C 1.45052 0.69250 -3.76875 H -0.89795 3.41065 2.93125 H -2.57444 1.53765 2.93125 H 2.38025 -0.60277 2.93125 H -2.60234 -1.29724 2.93125 H 1.41108 -2.88498 2.93125 H -1.03919 -3.23018 2.93125 H 1.57748 2.31542 2.93125 H -1.90365 1.27723 -3.76875 H -1.93400 -1.20681 -3.76875 H 0.20207 -2.47512 -3.76875 H 2.36849 -1.25938 -3.76875 H 2.39884 1.22467 -3.76875 H 0.26277 2.49297 -3.76875 C N 0 D 1 1.0 0.25 1.0 **** nosymmcav Error #1 Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 15. Tesserae with average area of 0.200 Ang**2. Solvent : THF, Eps = 7.580000 Eps(inf)= 1.971000 RSolv = 2.560000 Ang. ------------------------------------------------------------------------------ Consistency failure #1 in Separa. Error termination via Lnk1e in /opt/g03/l301.exe at Tue Jul 15 13:33:06 2008. Job cpu time: 0 days 0 hours 1 minutes 0.8 seconds. Input #2 %rwf=1.rwf, 40GB %nosave %mem=1750MB %nproc=4 #mp2/6-31G extrabasis 6d gfinput SCF=tight scrf=(PCM, solvent=ether, read) Adenine 13 dimer interaction SP in Ether 0 1 C -1.78392 0.24463 4.65772 C -2.26680 0.22608 5.96950 C -1.36798 0.26061 7.03288 C 0.00951 0.31353 6.79889 C 0.48194 0.33168 5.48673 C -0.40976 0.29742 4.41195 O -2.72053 0.20865 3.65122 C 2.30339 0.71312 -5.44254 C 2.79631 1.02352 -4.19660 C 1.10485 -0.04164 -5.24357 N 1.96148 0.49781 -3.23221 C 0.91515 -0.16110 -3.83852 C 0.16248 -0.63508 -6.10544 C -0.17167 -0.84551 -3.27887 C -0.91587 -1.31416 -5.55648 C -1.08170 -1.41859 -4.15738 H 1.55066 0.37274 5.29017 H 0.70659 0.34031 7.63185 H -1.74677 0.24606 8.05201 H -3.34043 0.18484 6.13004 H -0.03544 0.31180 3.38903 H -2.25337 0.22660 2.79732 H 3.68060 1.58039 -3.91384 H 2.09816 0.58388 -2.23409 H 0.27964 -0.56131 -7.18504 H -0.30067 -0.92674 -2.20124 H -1.65012 -1.77654 -6.21188 H -1.93861 -1.95821 -3.76101 H 2.75017 0.99447 -6.38736 C N O 0 D 1 1.0 0.25 1.0 **** nosymmcav Error #2 No special actions if energy rises. Warning! T( 113, 100)=0.13323610D+03 is big! T( 113, 113)=0.86534828D+02 T( 100, 100)=0.86648478D+02 Warning! T( 114, 101)=0.14551890D+03 is big! T( 114, 114)=0.90795896D+02 T( 101, 101)=0.87925354D+02 Warning! T( 100, 113)=0.13981016D+03 is big! T( 100, 100)=0.86648478D+02 T( 113, 113)=0.86534828D+02 Warning! T( 124, 113)=0.77888785D+02 is big! T( 124, 124)=0.64736438D+02 T( 113, 113)=0.86534828D+02 Warning! T( 101, 114)=0.15584429D+03 is big! T( 101, 101)=0.87925354D+02 T( 114, 114)=0.90795896D+02 Warning! T( 125, 114)=0.92387829D+02 is big! T( 125, 125)=0.67564105D+02 T( 114, 114)=0.90795896D+02 Warning! T( 113, 124)=0.75953396D+02 is big! T( 113, 113)=0.86534828D+02 T( 124, 124)=0.64736438D+02 Warning! T( 114, 125)=0.89198670D+02 is big! T( 114, 114)=0.90795896D+02 T( 125, 125)=0.67564105D+02 Warning! T( 149, 148)=0.12218373D+03 is big! T( 149, 149)=0.75780624D+02 T( 148, 148)=0.69214890D+02 Warning! T( 148, 149)=0.12118278D+03 is big! T( 148, 148)=0.69214890D+02 T( 149, 149)=0.75780624D+02 Warning! T( 73, 168)=0.28730124D+02 is big! T( 73, 73)=0.26131864D+02 T( 168, 168)=0.30814081D+02 Warning! T( 199, 196)=0.23783999D+03 is big! T( 199, 199)=0.10841745D+03 T( 196, 196)=0.10026247D+03 Warning! T( 196, 199)=0.24427919D+03 is big! T( 196, 196)=0.10026247D+03 T( 199, 199)=0.10841745D+03 Warning! T(1032, 982)=0.36313906D+02 is big! T(1032,1032)=0.30522771D+02 T( 982, 982)=0.30121232D+02 Warning! T( 982,1032)=0.39408464D+02 is big! T( 982, 982)=0.30121232D+02 T(1032,1032)=0.30522771D+02 Warning! T( 884,1075)=0.14413547D+03 is big! T( 884, 884)=-.22231656D+02 T(1075,1075)=0.48377619D+02 Warning! T( 844,1101)=0.67572372D+02 is big! T( 844, 844)=0.63073421D+02 T(1101,1101)=0.23099183D+02 Warning! T(1371,1552)=0.30703006D+03 is big! T(1371,1371)=0.31055783D+03 T(1552,1552)=0.93943730D+01 Inv2 failed in DMIVCL. Error termination via Lnk1e in /opt/g03/l502.exe at Tue Jul 15 13:27:15 2008. Job cpu time: 0 days 0 hours 4 minutes 12.9 seconds. Input #3 %rwf=1.rwf, 40GB %nosave %mem=1750MB %nproc=4 #mp2/6-31G extrabasis 6d gfinput SCF=tight scrf=(PCM, solvent=CCl4, read) Adenine 1,3 dimer interaction SP in CCl4 0 1 C 1.79557 0.34365 5.91513 N 1.37211 0.32738 4.60661 C 0.63930 0.29923 6.66225 C 0.00699 0.27495 4.61521 N -0.47210 0.25653 5.85021 C -1.39867 0.27857 -3.19418 C -1.88154 0.26002 -4.50597 C -0.98272 0.29454 -5.56935 C 0.39476 0.34746 -5.33536 C 0.86719 0.36561 -4.02319 C -0.02450 0.33136 -2.94842 O -2.33527 0.24259 -2.18769 H 1.96616 0.35020 3.78761 H 0.54606 0.29566 7.73971 H -0.57989 0.25240 3.70664 H 2.84108 0.38382 6.18273 H 1.93592 0.40667 -3.82663 H 1.09185 0.37424 -6.16831 H -1.36151 0.27999 -6.58847 H -2.95517 0.21877 -4.66650 H 0.34982 0.34574 -1.92550 H -1.86811 0.26053 -1.33379 C N O 0 D 1 1.0 0.25 1.0 **** nosymmcav Error #3 Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 12. Tesserae with average area of 0.200 Ang**2. Solvent : Carbontetrachloride, Eps = 2.228000 Eps(inf)= 2.129000 RSolv = 2.685000 Ang. ------------------------------------------------------------------------------ Excessive number of vertices on a tessera. Error termination via Lnk1e in /opt/g03/l301.exe at Wed Jul 9 13:08:25 2008. Job cpu time: 0 days 0 hours 0 minutes 17.5 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 1 Scr= Input #4 %rwf=1.rwf, 40GB %nosave %mem=1750MB %nproc=4 #mp2/6-31G extrabasis 6d gfinput SCF=tight scrf=(PCM, solvent=CCl4, read) Adenine 1,3 dimer interaction SP in CCl4 0 1 C -1.11754 1.32537 3.01875 C 0.11380 1.93815 3.01875 C -0.88402 -0.08573 3.01875 N 1.10200 0.97544 3.01875 C 0.52608 -0.27552 3.01875 C -1.71843 -1.22012 3.01875 C 1.11695 -1.54583 3.01875 C -1.13849 -2.48068 3.01875 C 0.26497 -2.64241 3.01875 C 0.38345 -0.82306 -3.88125 C -0.85213 -0.17162 -3.88125 C -0.90575 1.22415 -3.88125 C 0.27621 1.96847 -3.88125 C 1.51179 1.31703 -3.88125 C 1.56541 -0.07874 -3.88125 H 0.37094 2.98976 3.01875 H 2.09588 1.16129 3.01875 H -2.80108 -1.10809 3.01875 H 2.19798 -1.67190 3.01875 H -1.77250 -3.36415 3.01875 H 0.68597 -3.64509 3.01875 H -2.07498 1.83011 3.01875 H 0.23447 3.05511 -3.88125 H -1.86767 1.73132 -3.88125 H -1.77231 -0.75108 -3.88125 H 0.42520 -1.90970 -3.88125 H 2.52733 -0.58591 -3.88125 H 2.43197 1.89649 -3.88125 C N 0 D 1 1.0 0.25 1.0 **** nosymmcav Error #4 Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 15. Tesserae with average area of 0.200 Ang**2. Solvent : Carbontetrachloride, Eps = 2.228000 Eps(inf)= 2.129000 RSolv = 2.685000 Ang. ------------------------------------------------------------------------------ Missed spheres in SBxUpd. Error termination via Lnk1e in /opt/g03/l301.exe at Wed Jul 9 13:08:23 2008. Job cpu time: 0 days 0 hours 0 minutes 10.2 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 1 Scr= 1 Input #5 %rwf=1.rwf, 40GB %nosave %mem=1750MB %nproc=4 #mp2/6-31G extrabasis 6d gfinput SCF=tight scrf=(PCM, solvent=CCl4, read) Adenine 1,3 dimer interaction SP in CCl4 0 1 C -0.29511 -1.18708 4.53738 C -1.53322 -0.53796 4.53738 C -1.57899 0.85407 4.53738 C -0.39943 1.60485 4.53738 C 0.83118 0.94843 4.53738 C 0.88988 -0.44727 4.53738 O -0.31554 -2.56227 4.53738 C 1.66942 1.17382 -4.66688 C 2.16233 1.48422 -3.42094 C 0.47088 0.41906 -4.46791 N 1.32751 0.95850 -2.45655 C 0.28118 0.29959 -3.06286 C -0.47149 -0.17439 -5.32978 C -0.80565 -0.38481 -2.50321 C -1.54985 -0.85346 -4.78082 C -1.71567 -0.95789 -3.38173 H 1.75641 1.51978 4.53738 H -0.44046 2.69056 4.53738 H -2.54359 1.35593 4.53738 H -2.43794 -1.13933 4.53738 H 1.85370 -0.95495 4.53738 H 0.60387 -2.88226 4.53738 H 3.04662 2.04109 -3.13819 H 1.46418 1.04457 -1.45843 H -0.35434 -0.10061 -6.40938 H -0.93464 -0.46605 -1.42558 H -2.28410 -1.31584 -5.43622 H -2.57258 -1.49751 -2.98535 H 2.11619 1.45517 -5.61170 C N O 0 D 1 1.0 0.25 1.0 **** nosymmcav Error #5 Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 16. Tesserae with average area of 0.200 Ang**2. Solvent : Carbontetrachloride, Eps = 2.228000 Eps(inf)= 2.129000 RSolv = 2.685000 Ang. ------------------------------------------------------------------------------ AdVTs1: ISph= 9768 is engulfed by JSph= 9770 but Ae( 9768) is not yet zero! Error termination via Lnk1e in /opt/g03/l301.exe at Wed Jul 9 13:09:04 2008. Job cpu time: 0 days 0 hours 2 minutes 52.6 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 1 Scr= 1 Input #6 %rwf=1.rwf, 40GB %nosave %mem=1750MB %nproc=4 #mp2/6-31G extrabasis 6d gfinput SCF=tight scrf=(PCM, solvent=CCl4, read) Adenine 1,3 dimer interaction SP in CCl4 0 1 C 1.41333 1.02439 5.33229 N 0.99007 1.04509 4.02377 C 0.25760 1.08091 6.07941 C -0.37443 1.11182 4.03236 N -0.85330 1.13524 5.26736 C -0.98633 1.40717 -2.98103 C 0.29373 1.91030 -2.98103 C -0.87669 -0.01892 -2.98103 N 1.19427 0.86513 -2.98103 C 0.51151 -0.33088 -2.98103 C -1.80678 -1.07626 -2.98103 C 0.98942 -1.64786 -2.98103 C -1.33892 -2.38257 -2.98103 C 0.04511 -2.66601 -2.98103 H 1.58385 1.01605 3.20476 H 0.16439 1.08547 7.15686 H -0.96104 1.14051 3.12379 H 2.45837 0.97328 5.59989 H 0.64154 2.93550 -2.98103 H 2.20056 0.96365 -2.98103 H -2.87556 -0.87030 -2.98103 H 2.05534 -1.86766 -2.98103 H -2.04751 -3.20742 -2.98103 H 0.37711 -3.70156 -2.98103 H -1.89613 1.99344 -2.98103 C N 0 D 1 1.0 0.25 1.0 **** nosymmcav Error #6 Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 14. Tesserae with average area of 0.200 Ang**2. Solvent : Carbontetrachloride, Eps = 2.228000 Eps(inf)= 2.129000 RSolv = 2.685000 Ang. ------------------------------------------------------------------------------ From owner-chemistry@ccl.net Tue Jul 15 16:15:01 2008 From: "Frank Neese neese- -thch.uni-bonn.de" To: CCL Subject: CCL:G: extracting nuclear resonance vib intensities Message-Id: <-37355-080715155436-30984-kC3jADUAzy4UQ8MwUVg/HA+*+server.ccl.net> X-Original-From: Frank Neese Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Tue, 15 Jul 2008 21:54:05 +0200 MIME-Version: 1.0 Sent to CCL by: Frank Neese [neese^-^thch.uni-bonn.de] Hi Raj, the orca program has implemented a general theory of NRVS that includes also overtone and combination modes. It is described in Petrenko T,; Sturhahn, W.; Neese, F. (2008) First principles calculation of Nuclear Resonance Vibrational Spectra, Hyperfine interactions, DOI: 10.1007/s10751-008-9600-5 An application is in: DeBeer-George, S.; Petrenko, T.; Aliaga-Alcade, N.; Bill, E.; Mienert, B.; Sturhan, W.; Ming, Y.; Wieghardt, K.; Neese, F. (2007) Characterization of a Genuine Iron(V)Nitrido Species by Nuclear Resonant Vibrational Spectroscopy Coupled to Density Functional Calculations, J. Am. Chem. Soc., 129, 11053-11060 The orca add-on program orca_vib calculates the nrvs spectrum from frequency runs containing iron. The program is obtained free of charge at: http://www.thch.uni-bonn.de/tc/orca/ All the best, FN > 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. -- --------------------------------------------------------------- Prof. Dr. Frank Neese Lehrstuhl fuer Theoretische Chemie Universitaet Bonn Wegelerstr. 12 D-53115 Bonn, Germany neese,,thch.uni-bonn.de Phone: +49-228-732351 FAX: +49-(0)228-739064 --------------------------------------------------------------- From owner-chemistry@ccl.net Tue Jul 15 16:50:01 2008 From: "Alcides Simao alsimao ~ gmail.com" To: CCL Subject: CCL: Just a little 'I hate unix' break! Message-Id: <-37356-080715163737-28951-IdwwST7Z5mJR9wy+WDCrRQ],[server.ccl.net> X-Original-From: "Alcides Simao" Content-Type: multipart/alternative; boundary="----=_Part_16465_25260155.1216154242087" Date: Tue, 15 Jul 2008 21:37:21 +0100 MIME-Version: 1.0 Sent to CCL by: "Alcides Simao" [alsimao^^gmail.com] ------=_Part_16465_25260155.1216154242087 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hello All, I'm here just to share some info with you. When my *nix system fails, I decided to pause and read UNIXHATERS book. After a while, I got to love the book. It taught me positivism when working with *nix. I hope you enjoy! http://www.simson.net/ref/ugh.pdf Bon Appetit! Alcides ------=_Part_16465_25260155.1216154242087 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline
Hello All,

I'm here just to share some info with you.

When my *nix system fails, I decided to pause and read UNIXHATERS book. After a while, I got to love the book. It taught me positivism when working with *nix.

I hope you enjoy!

http://www.simson.net/ref/ugh.pdf

Bon Appetit!

Alcides
------=_Part_16465_25260155.1216154242087--