From owner-chemistry@ccl.net Tue Jun 9 00:38:01 2009 From: "Lesley R Rutledge lesley.rutledge[-]uleth.ca" To: CCL Subject: CCL:G: Gaussian wfn file problems with AIM2000 Message-Id: <-39472-090608180912-17477-ILQ1iGxck6N6Z+to9ooFzg{:}server.ccl.net> X-Original-From: "Lesley R Rutledge" Date: Mon, 8 Jun 2009 18:09:09 -0400 Sent to CCL by: "Lesley R Rutledge" [lesley.rutledge*uleth.ca] Hello, I have recently started to analyze some noncovalent interaction dimers using AIM2000. I have been using MP2 theory in Gaussian 03 (version D.02) to generate my wavefunction files for AIM2000 (using "output=wfn density=current 6d" in my C1 symmetry systems). I am aware that the virial at the bottom of the file is not correct and have been manually altering the viral to be: absolute value[Emp2/KE] + 1 It was recently brought to my attention that there might be another problem with generating Gaussian wavefunction files. However, I can't find out what this problem is, or how to fix it. All I could find was someone who mentioned on the CCL that people should "Be careful if you are writing wave functions with Gaussian 03, version D. The wfn will be written using the wrong coordinates, causing strange and incorrect AIM calculations. Any earlier versions do not have this problem, and I'm not sure if it's been fixed in G03 version E." So, I am wondering what I need to do to 'fix' my potentially 'wrong coordinates'. For example, in one of my files, the input orientation in the .log file is: 1 7 0 1.982754 1.730747 -1.023883 2 6 0 2.083397 2.217275 0.283721 3 7 0 1.841393 1.274008 1.234197 4 6 0 1.563723 0.117014 0.464389 5 6 0 1.173736 -1.197845 0.851512 6 7 0 1.093891 -1.580063 2.178050 7 7 0 0.876072 -2.121221 -0.119021 8 6 0 1.024242 -1.728791 -1.443045 9 7 0 1.393923 -0.514491 -1.947955 10 6 0 1.637650 0.375572 -0.929736 11 6 0 -3.333502 -0.639504 -0.532913 12 7 0 -2.015281 -0.492090 -0.076145 13 6 0 -3.982394 0.557109 -0.195411 14 6 0 -1.912358 0.769474 0.509144 15 7 0 -3.093901 1.444393 0.458397 16 1 0 2.338195 3.260797 0.496708 17 1 0 0.577758 -2.439411 2.372243 18 1 0 1.047254 -0.835460 2.875613 19 1 0 0.792876 -2.508075 -2.184238 20 1 0 2.096468 2.259231 -1.891620 21 1 0 -1.257125 -1.174880 -0.176791 22 1 0 -5.023130 0.836363 -0.378914 23 1 0 -0.982716 1.140679 0.949767 24 1 0 -3.668504 -1.550051 -1.034201 The standard orientation is: 1 7 0 1.982754 1.730747 -1.023883 2 6 0 2.083397 2.217275 0.283721 3 7 0 1.841393 1.274008 1.234197 4 6 0 1.563723 0.117014 0.464389 5 6 0 1.173736 -1.197845 0.851512 6 7 0 1.093891 -1.580063 2.178050 7 7 0 0.876072 -2.121221 -0.119021 8 6 0 1.024242 -1.728791 -1.443045 9 7 0 1.393923 -0.514491 -1.947955 10 6 0 1.637650 0.375572 -0.929736 11 6 0 -3.333502 -0.639504 -0.532913 12 7 0 -2.015281 -0.492090 -0.076145 13 6 0 -3.982394 0.557109 -0.195411 14 6 0 -1.912358 0.769474 0.509144 15 7 0 -3.093901 1.444393 0.458397 16 1 0 2.338195 3.260797 0.496708 17 1 0 0.577758 -2.439411 2.372243 18 1 0 1.047254 -0.835460 2.875613 19 1 0 0.792876 -2.508075 -2.184238 20 1 0 2.096468 2.259231 -1.891620 21 1 0 -1.257125 -1.174880 -0.176791 22 1 0 -5.023130 0.836363 -0.378914 23 1 0 -0.982716 1.140679 0.949767 24 1 0 -3.668504 -1.550051 -1.034201 But, at the top of the .wfn file (generated from the same .log output calculation): Histidine edge interacting with Adenine face, 'fully opt GAUSSIAN 243 MOL ORBITALS 456 PRIMITIVES 24 NUCLEI N 1 (CENTRE 1) 3.74686205 3.27063784 -1.93485846 CHARGE = 7.0 C 2 (CENTRE 2) 3.93704976 4.19004251 0.53615499 CHARGE = 6.0 N 3 (CENTRE 3) 3.47972847 2.40752621 2.33229433 CHARGE = 7.0 C 4 (CENTRE 4) 2.95500822 0.22112441 0.87756803 CHARGE = 6.0 C 5 (CENTRE 5) 2.21803959 -2.26359900 1.60912448 CHARGE = 6.0 N 6 (CENTRE 6) 2.06715441 -2.98588634 4.11591801 CHARGE = 7.0 N 7 (CENTRE 7) 1.65553615 -4.00852676 -0.22491709 CHARGE = 7.0 C 8 (CENTRE 8) 1.93553687 -3.26694153 -2.72695985 CHARGE = 6.0 N 9 (CENTRE 9) 2.63413272 -0.97224709 -3.68110147 CHARGE = 7.0 C 10 (CENTRE 10) 3.09471000 0.70972822 -1.75694642 CHARGE = 6.0 C 11 (CENTRE 11) -6.29940585 -1.20848742 -1.00705962 CHARGE = 6.0 N 12 (CENTRE 12) -3.80832917 -0.92991533 -0.14389320 CHARGE = 7.0 C 13 (CENTRE 13) -7.52563402 1.05278344 -0.36927327 CHARGE = 6.0 C 14 (CENTRE 14) -3.61383289 1.45409513 0.96214272 CHARGE = 6.0 N 15 (CENTRE 15) -5.84662558 2.72950720 0.86624479 CHARGE = 7.0 H 16 (CENTRE 16) 4.41854820 6.16201331 0.93864209 CHARGE = 1.0 H 17 (CENTRE 17) 1.09180439 -4.60981872 4.48288959 CHARGE = 1.0 H 18 (CENTRE 18) 1.97902325 -1.57879060 5.43412104 CHARGE = 1.0 H 19 (CENTRE 19) 1.49831850 -4.73957487 -4.12761163 CHARGE = 1.0 H 20 (CENTRE 20) 3.96175037 4.26932786 -3.57464375 CHARGE = 1.0 H 21 (CENTRE 21) -2.37562197 -2.22020144 -0.33408657 CHARGE = 1.0 H 22 (CENTRE 22) -9.49234004 1.58049702 -0.71604369 CHARGE = 1.0 H 23 (CENTRE 23) -1.85706411 2.15557092 1.79479952 CHARGE = 1.0 H 24 (CENTRE 24) -6.93246788 -2.92917188 -1.95435666 CHARGE = 1.0 So, I am wondering where these coordinates in the .wfn file came from, and what I can do to fix my .wfn files. Can I just change the coordinates to the standard orientation coordinates, or does this mess up all of the centre assignments, exponents, etc??? Or, do I need to use another keyword in Gaussian??? Any help/tips would be greatly appreciated. Thanks, Lesley Rutledge Graduate Student University of Lethbridge, Alberta, Canada From owner-chemistry@ccl.net Tue Jun 9 02:30:01 2009 From: "Cristian V. Diaconu cvdiaconu%%rice.edu" To: CCL Subject: CCL:G: hexagonal periodic systems in GaussView 4 Message-Id: <-39473-090609020718-3825-Gbv8AaAYXW+jrp71wHM5NQ/a\server.ccl.net> X-Original-From: "Cristian V. Diaconu" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Tue, 09 Jun 2009 00:31:35 -0500 MIME-Version: 1.0 Sent to CCL by: "Cristian V. Diaconu" [cvdiaconu-x-rice.edu] I admit it is a bit weird, but here's how you get hexagonal crystal structures in GaussView: 1) Start a new file 2) right click on the empty window and select "Edit -> PBC" you should get the PBC editor window with 5 tabs: "Symmetry", "Cell", "View", "Contents" and "Reduce" 3) Go to the "Cell" tab and set angle "Gamma" to 120 4) Go back to the "Symmetry" tab: now you can select "Hexagonal" for "Minimum Lattice System" I hope this is clear enough, and that it helps. Chris William F. Coleman wcoleman%wellesley.edu wrote: > I am putting together some experiments in solid state chemistry for > inorganic and physical chemistry courses using Gaussian 03. Part of > this will deal with building solid structures using the GaussView PCB > module. My question has to do with what appears to be a number of > missing space groups. Am I completely blind, or is it a senior moment > (always highly likely) or are there no hexagonal space groups available. > > I could do my portion in Crystal Maker, but before buying it for the > laboratories I would like to find out if I am just missing something in > GaussView. > > Thanks in advance for any information you can provide, > > Flick Coleman > > _______________ > William F. Coleman > Professor of Chemistry > Wellesley College > Wellesley MA 02481 > > www.wellesley.edu/Chemistry/colemanw.html > > > Editor, JCE WebWare and JCE Featured Molecules > http://www.jce.divched.org/JCEDLib/WebWare/ > http://jchemed.chem.wisc.edu/JCEWWW/Features/MonthlyMolecules/index.html > From owner-chemistry@ccl.net Tue Jun 9 04:50:01 2009 From: "Herbert Fruchtl herbert.fruchtl~~st-andrews.ac.uk" To: CCL Subject: CCL:G: Gaussian wfn file problems with AIM2000 Message-Id: <-39474-090609044721-17831-+B9LyJaL94XpOt5f2i/kcQ,+,server.ccl.net> X-Original-From: Herbert Fruchtl Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 09 Jun 2009 09:46:17 +0100 MIME-Version: 1.0 Sent to CCL by: Herbert Fruchtl [herbert.fruchtl---st-andrews.ac.uk] I don't know anything about the supposed Gaussian problem, but the coordinates seem to be the same as your input/standard ones, but in Bohr instead of Angstroms. I don't know what the correct units for a WFN file are, but the assigned atomic charges will either be correct, or VERY wrong, so it should be easy to check. Herbert Lesley R Rutledge lesley.rutledge[-]uleth.ca wrote: > Sent to CCL by: "Lesley R Rutledge" [lesley.rutledge*uleth.ca] > Hello, > > I have recently started to analyze some noncovalent interaction dimers using AIM2000. I have been using MP2 theory in Gaussian 03 (version D.02) to generate my wavefunction files for AIM2000 (using "output=wfn density=current 6d" in my C1 symmetry systems). I am aware that the virial at the bottom of the file is not correct and have been manually altering the viral to be: absolute value[Emp2/KE] + 1 > > It was recently brought to my attention that there might be another problem with generating Gaussian wavefunction files. However, I can't find out what this problem is, or how to fix it. All I could find was someone who mentioned on the CCL that people should "Be careful if you are writing wave functions with Gaussian 03, version D. The wfn will be written using the wrong coordinates, causing strange and incorrect AIM calculations. Any earlier versions do not have this problem, and I'm not sure if it's been fixed in G03 version E." > > So, I am wondering what I need to do to 'fix' my potentially 'wrong coordinates'. For example, in one of my files, the input orientation in the .log file is: > 1 7 0 1.982754 1.730747 -1.023883 > 2 6 0 2.083397 2.217275 0.283721 > 3 7 0 1.841393 1.274008 1.234197 > 4 6 0 1.563723 0.117014 0.464389 > 5 6 0 1.173736 -1.197845 0.851512 > 6 7 0 1.093891 -1.580063 2.178050 > 7 7 0 0.876072 -2.121221 -0.119021 > 8 6 0 1.024242 -1.728791 -1.443045 > 9 7 0 1.393923 -0.514491 -1.947955 > 10 6 0 1.637650 0.375572 -0.929736 > 11 6 0 -3.333502 -0.639504 -0.532913 > 12 7 0 -2.015281 -0.492090 -0.076145 > 13 6 0 -3.982394 0.557109 -0.195411 > 14 6 0 -1.912358 0.769474 0.509144 > 15 7 0 -3.093901 1.444393 0.458397 > 16 1 0 2.338195 3.260797 0.496708 > 17 1 0 0.577758 -2.439411 2.372243 > 18 1 0 1.047254 -0.835460 2.875613 > 19 1 0 0.792876 -2.508075 -2.184238 > 20 1 0 2.096468 2.259231 -1.891620 > 21 1 0 -1.257125 -1.174880 -0.176791 > 22 1 0 -5.023130 0.836363 -0.378914 > 23 1 0 -0.982716 1.140679 0.949767 > 24 1 0 -3.668504 -1.550051 -1.034201 > > > The standard orientation is: > 1 7 0 1.982754 1.730747 -1.023883 > 2 6 0 2.083397 2.217275 0.283721 > 3 7 0 1.841393 1.274008 1.234197 > 4 6 0 1.563723 0.117014 0.464389 > 5 6 0 1.173736 -1.197845 0.851512 > 6 7 0 1.093891 -1.580063 2.178050 > 7 7 0 0.876072 -2.121221 -0.119021 > 8 6 0 1.024242 -1.728791 -1.443045 > 9 7 0 1.393923 -0.514491 -1.947955 > 10 6 0 1.637650 0.375572 -0.929736 > 11 6 0 -3.333502 -0.639504 -0.532913 > 12 7 0 -2.015281 -0.492090 -0.076145 > 13 6 0 -3.982394 0.557109 -0.195411 > 14 6 0 -1.912358 0.769474 0.509144 > 15 7 0 -3.093901 1.444393 0.458397 > 16 1 0 2.338195 3.260797 0.496708 > 17 1 0 0.577758 -2.439411 2.372243 > 18 1 0 1.047254 -0.835460 2.875613 > 19 1 0 0.792876 -2.508075 -2.184238 > 20 1 0 2.096468 2.259231 -1.891620 > 21 1 0 -1.257125 -1.174880 -0.176791 > 22 1 0 -5.023130 0.836363 -0.378914 > 23 1 0 -0.982716 1.140679 0.949767 > 24 1 0 -3.668504 -1.550051 -1.034201 > > > But, at the top of the .wfn file (generated from the same .log output calculation): > Histidine edge interacting with Adenine face, 'fully opt > GAUSSIAN 243 MOL ORBITALS 456 PRIMITIVES 24 NUCLEI > N 1 (CENTRE 1) 3.74686205 3.27063784 -1.93485846 CHARGE = 7.0 > C 2 (CENTRE 2) 3.93704976 4.19004251 0.53615499 CHARGE = 6.0 > N 3 (CENTRE 3) 3.47972847 2.40752621 2.33229433 CHARGE = 7.0 > C 4 (CENTRE 4) 2.95500822 0.22112441 0.87756803 CHARGE = 6.0 > C 5 (CENTRE 5) 2.21803959 -2.26359900 1.60912448 CHARGE = 6.0 > N 6 (CENTRE 6) 2.06715441 -2.98588634 4.11591801 CHARGE = 7.0 > N 7 (CENTRE 7) 1.65553615 -4.00852676 -0.22491709 CHARGE = 7.0 > C 8 (CENTRE 8) 1.93553687 -3.26694153 -2.72695985 CHARGE = 6.0 > N 9 (CENTRE 9) 2.63413272 -0.97224709 -3.68110147 CHARGE = 7.0 > C 10 (CENTRE 10) 3.09471000 0.70972822 -1.75694642 CHARGE = 6.0 > C 11 (CENTRE 11) -6.29940585 -1.20848742 -1.00705962 CHARGE = 6.0 > N 12 (CENTRE 12) -3.80832917 -0.92991533 -0.14389320 CHARGE = 7.0 > C 13 (CENTRE 13) -7.52563402 1.05278344 -0.36927327 CHARGE = 6.0 > C 14 (CENTRE 14) -3.61383289 1.45409513 0.96214272 CHARGE = 6.0 > N 15 (CENTRE 15) -5.84662558 2.72950720 0.86624479 CHARGE = 7.0 > H 16 (CENTRE 16) 4.41854820 6.16201331 0.93864209 CHARGE = 1.0 > H 17 (CENTRE 17) 1.09180439 -4.60981872 4.48288959 CHARGE = 1.0 > H 18 (CENTRE 18) 1.97902325 -1.57879060 5.43412104 CHARGE = 1.0 > H 19 (CENTRE 19) 1.49831850 -4.73957487 -4.12761163 CHARGE = 1.0 > H 20 (CENTRE 20) 3.96175037 4.26932786 -3.57464375 CHARGE = 1.0 > H 21 (CENTRE 21) -2.37562197 -2.22020144 -0.33408657 CHARGE = 1.0 > H 22 (CENTRE 22) -9.49234004 1.58049702 -0.71604369 CHARGE = 1.0 > H 23 (CENTRE 23) -1.85706411 2.15557092 1.79479952 CHARGE = 1.0 > H 24 (CENTRE 24) -6.93246788 -2.92917188 -1.95435666 CHARGE = 1.0 > > > So, I am wondering where these coordinates in the .wfn file came from, and what I can do to fix my .wfn files. Can I just change the coordinates to the standard orientation coordinates, or does this mess up all of the centre assignments, exponents, etc??? Or, do I need to use another keyword in Gaussian??? > > Any help/tips would be greatly appreciated. > > Thanks, > Lesley Rutledge > Graduate Student > University of Lethbridge, Alberta, Canada> > -- Herbert Fruchtl Senior Scientific Computing Officer School of Chemistry, School of Mathematics and Statistics University of St Andrews -- The University of St Andrews is a charity registered in Scotland: No SC013532 From owner-chemistry@ccl.net Tue Jun 9 05:25:00 2009 From: "Adil Zhugralin zhugrali_-_bc.edu" To: CCL Subject: CCL:G: Gaussian wfn file problems with AIM2000 Message-Id: <-39475-090609045047-18642-IyQ5G8YICWJHSAT//cVxTw]-[server.ccl.net> X-Original-From: Adil Zhugralin Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=utf-8 Date: Tue, 09 Jun 2009 04:50:35 -0400 MIME-Version: 1.0 Sent to CCL by: Adil Zhugralin [zhugrali()bc.edu] Lesley, The coordinates in the .wfn file are in au, whereas in the .log file they are in A (1 au = 0.52917721 A). Adil | On Mon, 8 Jun 2009 18:09:09 -0400 | "Lesley R Rutledge lesley.rutledge[-]uleth.ca" wrote: | | Sent to CCL by: "Lesley R Rutledge" [lesley.rutledge*uleth.ca] | Hello, | | I have recently started to analyze some noncovalent interaction dimers using AIM2000. I have been using MP2 theory in Gaussian 03 (version D.02) to generate my wavefunction files for AIM2000 (using "output=wfn density=current 6d" in my C1 symmetry systems). I am aware that the virial at the bottom of the file is not correct and have been manually altering the viral to be: absolute value[Emp2/KE] + 1 | | It was recently brought to my attention that there might be another problem with generating Gaussian wavefunction files. However, I can't find out what this problem is, or how to fix it. All I could find was someone who mentioned on the CCL that people should "Be careful if you are writing wave functions with Gaussian 03, version D. The wfn will be written using the wrong coordinates, causing strange and incorrect AIM calculations. Any earlier versions do not have this problem, and I'm not sure if it's been fixed in G03 version E." | | So, I am wondering what I need to do to 'fix' my potentially 'wrong coordinates'. For example, in one of my files, the input orientation in the .log file is: | 1 7 0 1.982754 1.730747 -1.023883 | 2 6 0 2.083397 2.217275 0.283721 | 3 7 0 1.841393 1.274008 1.234197 | 4 6 0 1.563723 0.117014 0.464389 | 5 6 0 1.173736 -1.197845 0.851512 | 6 7 0 1.093891 -1.580063 2.178050 | 7 7 0 0.876072 -2.121221 -0.119021 | 8 6 0 1.024242 -1.728791 -1.443045 | 9 7 0 1.393923 -0.514491 -1.947955 | 10 6 0 1.637650 0.375572 -0.929736 | 11 6 0 -3.333502 -0.639504 -0.532913 | 12 7 0 -2.015281 -0.492090 -0.076145 | 13 6 0 -3.982394 0.557109 -0.195411 | 14 6 0 -1.912358 0.769474 0.509144 | 15 7 0 -3.093901 1.444393 0.458397 | 16 1 0 2.338195 3.260797 0.496708 | 17 1 0 0.577758 -2.439411 2.372243 | 18 1 0 1.047254 -0.835460 2.875613 | 19 1 0 0.792876 -2.508075 -2.184238 | 20 1 0 2.096468 2.259231 -1.891620 | 21 1 0 -1.257125 -1.174880 -0.176791 | 22 1 0 -5.023130 0.836363 -0.378914 | 23 1 0 -0.982716 1.140679 0.949767 | 24 1 0 -3.668504 -1.550051 -1.034201 | | | The standard orientation is: | 1 7 0 1.982754 1.730747 -1.023883 | 2 6 0 2.083397 2.217275 0.283721 | 3 7 0 1.841393 1.274008 1.234197 | 4 6 0 1.563723 0.117014 0.464389 | 5 6 0 1.173736 -1.197845 0.851512 | 6 7 0 1.093891 -1.580063 2.178050 | 7 7 0 0.876072 -2.121221 -0.119021 | 8 6 0 1.024242 -1.728791 -1.443045 | 9 7 0 1.393923 -0.514491 -1.947955 | 10 6 0 1.637650 0.375572 -0.929736 | 11 6 0 -3.333502 -0.639504 -0.532913 | 12 7 0 -2.015281 -0.492090 -0.076145 | 13 6 0 -3.982394 0.557109 -0.195411 | 14 6 0 -1.912358 0.769474 0.509144 | 15 7 0 -3.093901 1.444393 0.458397 | 16 1 0 2.338195 3.260797 0.496708 | 17 1 0 0.577758 -2.439411 2.372243 | 18 1 0 1.047254 -0.835460 2.875613 | 19 1 0 0.792876 -2.508075 -2.184238 | 20 1 0 2.096468 2.259231 -1.891620 | 21 1 0 -1.257125 -1.174880 -0.176791 | 22 1 0 -5.023130 0.836363 -0.378914 | 23 1 0 -0.982716 1.140679 0.949767 | 24 1 0 -3.668504 -1.550051 -1.034201 | | | But, at the top of the .wfn file (generated from the same .log output calculation): | Histidine edge interacting with Adenine face, 'fully opt | GAUSSIAN 243 MOL ORBITALS 456 PRIMITIVES 24 NUCLEI | N 1 (CENTRE 1) 3.74686205 3.27063784 -1.93485846 CHARGE = 7.0 | C 2 (CENTRE 2) 3.93704976 4.19004251 0.53615499 CHARGE = 6.0 | N 3 (CENTRE 3) 3.47972847 2.40752621 2.33229433 CHARGE = 7.0 | C 4 (CENTRE 4) 2.95500822 0.22112441 0.87756803 CHARGE = 6.0 | C 5 (CENTRE 5) 2.21803959 -2.26359900 1.60912448 CHARGE = 6.0 | N 6 (CENTRE 6) 2.06715441 -2.98588634 4.11591801 CHARGE = 7.0 | N 7 (CENTRE 7) 1.65553615 -4.00852676 -0.22491709 CHARGE = 7.0 | C 8 (CENTRE 8) 1.93553687 -3.26694153 -2.72695985 CHARGE = 6.0 | N 9 (CENTRE 9) 2.63413272 -0.97224709 -3.68110147 CHARGE = 7.0 | C 10 (CENTRE 10) 3.09471000 0.70972822 -1.75694642 CHARGE = 6.0 | C 11 (CENTRE 11) -6.29940585 -1.20848742 -1.00705962 CHARGE = 6.0 | N 12 (CENTRE 12) -3.80832917 -0.92991533 -0.14389320 CHARGE = 7.0 | C 13 (CENTRE 13) -7.52563402 1.05278344 -0.36927327 CHARGE = 6.0 | C 14 (CENTRE 14) -3.61383289 1.45409513 0.96214272 CHARGE = 6.0 | N 15 (CENTRE 15) -5.84662558 2.72950720 0.86624479 CHARGE = 7.0 | H 16 (CENTRE 16) 4.41854820 6.16201331 0.93864209 CHARGE = 1.0 | H 17 (CENTRE 17) 1.09180439 -4.60981872 4.48288959 CHARGE = 1.0 | H 18 (CENTRE 18) 1.97902325 -1.57879060 5.43412104 CHARGE = 1.0 | H 19 (CENTRE 19) 1.49831850 -4.73957487 -4.12761163 CHARGE = 1.0 | H 20 (CENTRE 20) 3.96175037 4.26932786 -3.57464375 CHARGE = 1.0 | H 21 (CENTRE 21) -2.37562197 -2.22020144 -0.33408657 CHARGE = 1.0 | H 22 (CENTRE 22) -9.49234004 1.58049702 -0.71604369 CHARGE = 1.0 | H 23 (CENTRE 23) -1.85706411 2.15557092 1.79479952 CHARGE = 1.0 | H 24 (CENTRE 24) -6.93246788 -2.92917188 -1.95435666 CHARGE = 1.0 | | | So, I am wondering where these coordinates in the .wfn file came from, and what I can do to fix my .wfn files. Can I just change the coordinates to the standard orientation coordinates, or does this mess up all of the centre assignments, exponents, etc??? Or, do I need to use another keyword in Gaussian??? | | Any help/tips would be greatly appreciated. | | Thanks, | Lesley Rutledge | Graduate Student | University of Lethbridge, Alberta, Canada | | | ||||| ||| ||| ||| || ||| || ||| || | From owner-chemistry@ccl.net Tue Jun 9 06:03:01 2009 From: "Rzepa, Henry h.rzepa-$-imperial.ac.uk" To: CCL Subject: CCL:G: Gaussian wfn file problems with AIM2000 Message-Id: <-39476-090609055551-32265-zgnCPK5oXeBrT8x/ROY91w---server.ccl.net> X-Original-From: "Rzepa, Henry" Content-Type: text/plain; charset="us-ascii" Date: Tue, 9 Jun 2009 10:55:39 +0100 Mime-Version: 1.0 Sent to CCL by: "Rzepa, Henry" [h.rzepa]![imperial.ac.uk] >Sent to CCL by: Herbert Fruchtl [herbert.fruchtl---st-andrews.ac.uk] >I don't know anything about the supposed Gaussian problem, but the coordinates >seem to be the same as your input/standard ones, but in Bohr instead of >Angstroms. I don't know what the correct units for a WFN file are, but the >assigned atomic charges will either be correct, or VERY wrong, so it should be >easy to check. for what its worth, the Gaussian keyword IOp(1/20=1) defines the input coordinates as Bohr rather than Anstrom -- Henry Rzepa. +44 (020) 7594 5774 (Voice); http://www.ch.ic.ac.uk/rzepa/rzepa.xrdf (FOAF) http://www.ch.ic.ac.uk/rzepa/ Dept. Chemistry, Imperial College London, SW7 2AZ, UK. (Voracious anti-spam filter in operation for received email. If expected reply not received, please phone/fax). From owner-chemistry@ccl.net Tue Jun 9 08:10:01 2009 From: "William F. Coleman wcoleman_._wellesley.edu" To: CCL Subject: CCL: hexagonal periodic systems in GaussView 4 Message-Id: <-39477-090609080847-22130-pgNHo7nZvZobGrHtZjBPdA],[server.ccl.net> X-Original-From: "William F. Coleman" Content-Type: multipart/alternative; boundary="--=_--1da33b66.1da33ae4.c653f9e9" Date: Tue, 09 Jun 2009 07:37:13 -0400 MIME-Version: 1.0 Sent to CCL by: "William F. Coleman" [wcoleman:_:wellesley.edu] This is a multi-part message in MIME format. ----=_--1da33b66.1da33ae4.c653f9e9 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit "CCL Subscribers" on Tuesday, June 09, 2009 at 1:31 AM -0400 wrote: >Sent to CCL by: "Cristian V. Diaconu" [cvdiaconu-x-rice.edu] >I admit it is a bit weird, but here's how you get hexagonal crystal >structures in >GaussView: > >1) Start a new file >2) right click on the empty window and select "Edit -> PBC" you should >get the >PBC editor window with 5 tabs: "Symmetry", "Cell", "View", "Contents" and >"Reduce" >3) Go to the "Cell" tab and set angle "Gamma" to 120 >4) Go back to the "Symmetry" tab: now you can select "Hexagonal" for >"Minimum >Lattice System" > >I hope this is clear enough, and that it helps. > >Chris Thanks Chris, It is indeed a strange way to get there, but I finally figured it out after sending my message - I will just attribute it to another senior moment. Cheers, Flick _______________ William F. Coleman Professor of Chemistry Wellesley College Wellesley MA 02481 www.wellesley.edu/Chemistry/colemanw.html Editor, JCE WebWare and JCE Featured Molecules http://www.jce.divched.org/JCEDLib/WebWare/ http://jchemed.chem.wisc.edu/JCEWWW/Features/MonthlyMolecules/index.html ----=_--1da33b66.1da33ae4.c653f9e9 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable <=21DOCTYPE HTML PUBLIC =22-//W3C//DTD HTML 4.0 Transitional//EN=22>
"CCL Subscribers" <chemistry=40ccl.net> on Tuesday= , June 09, 2009 at 1:31 AM -0400 wrote:
Sent to CCL by: "Cristian V. Diaconu" =5Bcvdiaconu-x-ric= e.edu=5D
I admit it is a bit weird, but here's how you get hexagonal crysta= l structures in
GaussView:

1) Start a new file
2) right click on the empty window and select "Edit -> PBC= "  you should get the
PBC editor window with 5 tabs: "Symmetry", "Cell&qu= ot;, "View", "Contents" and "Reduce"
3) Go to the "Cell" tab and set angle "Gamma" = to 120
4) Go back to the "Symmetry" tab: now you can select &qu= ot;Hexagonal" for "Minimum
Lattice System"

I hope this is clear enough, and that it helps.
Chris

Thanks Chris,

It is indeed a strange way to get the= re, but I finally figured it out after sending my message - I will just att= ribute it to another senior moment.

Cheers,

Flick

_______________
William F. Coleman
Professor of Chemistry
Wellesley College
Wellesley MA 02481


Editor, JCE WebWare and JCE Featured = Molecules

----=_--1da33b66.1da33ae4.c653f9e9-- From owner-chemistry@ccl.net Tue Jun 9 09:07:01 2009 From: "raj s k cclselva]^[gmail.com" To: CCL Subject: CCL:G: Help in freezing the coordinates in a Gaussian input file. Message-Id: <-39478-090609070452-14798-oZK/3J9WR4n2ph98FALhQQ::server.ccl.net> X-Original-From: "raj s k" Date: Tue, 9 Jun 2009 07:04:48 -0400 Sent to CCL by: "raj s k" [cclselva^-^gmail.com] Hi, Can anyone explain (with the syntax) how to freeze the coordinates of a few atoms in a model in Gaussian input file ? I have about 30 atoms in a model and about 24 atoms have be frozen before an optimization process. It would be ideal if anyone can paste the text of an example Gaussian input file wherein few atomic coordinates are frozen. Thanks ks From owner-chemistry@ccl.net Tue Jun 9 10:58:02 2009 From: "Ol Ga eurisco1%pochta.ru" To: CCL Subject: CCL:G: Help in freezing the coordinates in a Gaussian input file. Message-Id: <-39479-090609104826-26508-PfkhTbAtwIz5NqbE9j6DVw|-|server.ccl.net> X-Original-From: "Ol Ga" Date: Tue, 9 Jun 2009 10:48:22 -0400 Sent to CCL by: "Ol Ga" [eurisco1!=!pochta.ru] Dear raj s k, An example (freezing of Cartesian coordinates) is presented below - special for you. Sincerely, Ol Ga # uB3lyp/6-311g(d,p) NoSymm popt(ModRedun) scf(xqc,maxcycle=512,tight) Title Card Required 0 1 C H,1,B1 H,1,B2,2,A1 H,1,B3,3,A2,2,D1,0 Cl,1,B4,4,A3,3,D2,0 Cl,1,B5,4,A4,3,D3,0 Variables: B1=1.08054947 B2=1.08053604 B3=1.07807488 B4=2.38975775 B5=3.00728844 A1=117.53243574 1 F 2 F 3 F 4 F > Sent to CCL by: "raj s k" [cclselva^-^gmail.com] > Hi, > Can anyone explain (with the syntax) how to freeze the coordinates of a > few atoms in a model in Gaussian input file ? I have about 30 atoms in a > model and about 24 atoms have be frozen before an optimization process. > It would be ideal if anyone can paste the text of an example Gaussian input > file wherein few atomic coordinates are frozen. > Thanks > ks From owner-chemistry@ccl.net Tue Jun 9 11:40:00 2009 From: "Close, David M. CLOSED:_:mail.etsu.edu" To: CCL Subject: CCL:G: Help in freezing the coordinates in a Gaussian input file. Message-Id: <-39480-090609113213-12047-vE5vVC/jTzyqaj0QwLJVZQ^-^server.ccl.net> X-Original-From: "Close, David M." Content-class: urn:content-classes:message Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="us-ascii" Date: Tue, 9 Jun 2009 10:09:43 -0400 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED]|[mail.etsu.edu] The Gaussian manual has a good discussion of the ModRedundant command under the keyword OPT. You don't say just what you want to freeze. But you have the option of freezing bond lengths, bond angles, and torsion angles. Just pick out what you want to freeze, and type the frozen coordinates in a separate section of the input file just after the geometry specifications. Add the letter F (for frozen). For example if atom 4 is bonded to atom 5, and you want this frozen at 1.50 A, type 5 4 1.50 F. There are useful ways of freezing all bond lengths with * *, etc. Another approach is to do a partial optimization (POPT) and separate the geometries into two lists, Variables: and Constants: Regards, Dave Close.=20 -----Original Message----- > From: owner-chemistry+closed=3D=3Detsu.edu!=!ccl.net [mailto:owner-chemistry+closed=3D=3Detsu.edu!=!ccl.net] On Behalf Of raj s = k cclselva]^[gmail.com Sent: Tuesday, June 09, 2009 7:05 AM To: Close, David M. Subject: CCL:G: Help in freezing the coordinates in a Gaussian input file. Sent to CCL by: "raj s k" [cclselva^-^gmail.com] Hi, Can anyone explain (with the syntax) how to freeze the coordinates of a=20 few atoms in a model in Gaussian input file ? I have about 30 atoms in a model and about 24 atoms have be frozen before an optimization process. It would be ideal if anyone can paste the text of an example Gaussian input=20 file wherein few atomic coordinates are frozen. Thanks ks -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Tue Jun 9 12:12:01 2009 From: "Eduard Matito ematito-x-gmail.com" To: CCL Subject: CCL: Obtaining MP2 wavefunction Message-Id: <-39481-090609100759-20288-1o9enmOXiGEeBxE4sfyklw.@.server.ccl.net> X-Original-From: Eduard Matito Content-Type: multipart/alternative; boundary=Apple-Mail-38--40519752 Date: Tue, 9 Jun 2009 15:37:32 +0200 Mime-Version: 1.0 (Apple Message framework v935.3) Sent to CCL by: Eduard Matito [ematito-#-gmail.com] --Apple-Mail-38--40519752 Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes Content-Transfer-Encoding: 7bit Your input contain the keywords you need to obtain an MP2 energy: density=current, output=wfn; it has always worked for me. The RHF energy is always printed at the end of the wfn no matter what wfn you calculate, but the orbitals should correspond to the calculation you are doing (if density=current). Check the natural orbitals occupancies in the wfn file, if they are integer indeed you got HF, but if not you probably got MP2... Eduard On Jun 8, 2009, at 11:27 PM, Adil R Zhugralin zhugrali*bc.edu wrote: > > Sent to CCL by: "Adil R Zhugralin" [zhugrali.:-:.bc.edu] > Dear CCL'ers, > > I am trying to get a MP2(full) densities for subsequent QTAIM > analysis. > My input is as follows: > > # mp2(full)/6-311+G(2d,2p) 6D 10F density=current output=wfn > geom=connectivity > scf(verytight,xqc) int=grid=ultrafine maxdisk=12800MW > > The name.wfn file reads at the end: > END DATA > THE HF ENERGY = -505.288094901958 THE VIRIAL(-V/T)= 2.00111969 > The name.log file has the same E(RHF), and of course a lower EUMP2. > > The QTAIM analysis with the densities from name.wfn gives energies > that sum up > to the E(RHF). However, I need MP2 densities and MP2 energies. What > am I doing > wrong in trying to get the MP2 densities and energies? > > Thanks in advance. > > Adil Zhugralin > ------------------------- > Hoveyda Group, > Department of Chemistry, > Boston College > ------------------------- > > > > -= This is automatically added to each message by the mailing script > =- > To recover the email address of the author of the message, please > change> Conferences: http://server.ccl.net/chemistry/announcements/ > conferences/> > -- Eduard Matito Postdoctoral researcher Institute of Physics University of Szczecin Wielkopolska 15 70451 Szczecin (Poland) Phone: +48914441436 --Apple-Mail-38--40519752 Content-Type: text/html; charset=US-ASCII Content-Transfer-Encoding: quoted-printable Your input contain the keywords = you need to obtain an MP2 energy: density=3Dcurrent,
output=3Dwfn; = it has always worked for me. The RHF energy is always printed at the = end
of the wfn no matter what wfn you calculate, but the = orbitals should correspond to the
calculation you are doing = (if density=3Dcurrent). 
Check the natural orbitals = occupancies in the wfn file, if they are integer indeed you got = HF, 
but if not you probably got = MP2...
Eduard
On Jun 8, 2009, at 11:27 PM, = Adil R Zhugralin zhugrali*bc.edu wrote:


Sent to CCL by: "Adil R  Zhugralin" = [zhugrali.:-:.bc.edu]
Dear CCL'ers,

I am trying to get a = MP2(full) densities for subsequent QTAIM analysis.
My input is as = follows:

# mp2(full)/6-311+G(2d,2p) 6D 10F density=3Dcurrent = output=3Dwfn geom=3Dconnectivity
scf(verytight,xqc) = int=3Dgrid=3Dultrafine maxdisk=3D12800MW

The name.wfn file reads = at the end:
END DATA
THE  HF ENERGY =3D =   -505.288094901958 THE VIRIAL(-V/T)=3D =   2.00111969
The name.log file has the same E(RHF), and of = course a lower EUMP2.

The QTAIM analysis with the densities from = name.wfn gives energies that sum up
to the E(RHF). However, I need = MP2 densities and MP2 energies. What am I doing
wrong in trying to = get the MP2 densities and energies?

Thanks in = advance.

Adil Zhugralin
-------------------------
Hoveyda = Group,
Department of Chemistry,
Boston = College
-------------------------



-=3D This is = automatically added to each message by the mailing script =3D-
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University of = Szczecin
Phone: = +48914441436

= --Apple-Mail-38--40519752-- From owner-chemistry@ccl.net Tue Jun 9 12:48:01 2009 From: "Mahmoud A. A. Ibrahim m.ibrahim1982^yahoo.com" To: CCL Subject: CCL:G: Help in freezing the coordinates in a Gaussian input file. Message-Id: <-39482-090609123745-32384-RqaXVAH7qzpJaWbBFc/Wrg]=[server.ccl.net> X-Original-From: "Mahmoud A. A. Ibrahim" Content-Type: multipart/alternative; boundary="0-638906727-1244565453=:88025" Date: Tue, 9 Jun 2009 09:37:33 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: "Mahmoud A. A. Ibrahim" [m.ibrahim1982__yahoo.com] --0-638906727-1244565453=:88025 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear KS I have another idea if you have GaussView and hope to hear your comment on = it. Open your molecule using GaussView, then open Atom List Editor, Click on "O= niom data" under "Columns". By these, you will get a colum called "Freeze".= All values in these colums are set to zero, menas free to optimize. you ca= n change this value to -1 (or other negative values) for all atoms you want= to freeze. After you finish, press "Cntrl + G" and choose method and tick "Multiply On= iom Layer". And press submit, it will ask you to save, press yes and save y= our input file and then after Saving, cancel the submission job. now, open your saving input file, and cut your atom coordinates and paste i= t in your ready files for submission (you DON^-^T need to define ONIOM method= in your route section). That's all. This is the most easy way to freeze alot of atoms in your system, we use it= in ONIOM methods, but it works (with me) for other systems. Sincerely; M. Ibrahim Mahmoud A. A. Ibrahim Current Address School of Chemistry, University of Manchester,=20 Oxford Road, Manchester, M13 9PL, United Kingdom. Mahmoud.Ibrahim-2^-^postgrad.manchester.ac.uk=20 =20 Home Address =20 Chemistry Department, Faculty of Science,=20 Minia University,=20 Minia 61519,Egypt.=20 M.Ibrahim1982^-^yahoo.com=20 Mobile Phone No.: +20102554083 =20 Land Phone No.: +20226635916=20 Fax No.: +20862342601 --- On Tue, 6/9/09, Close, David M. CLOSED:_:mail.etsu.edu wrote: > From: Close, David M. CLOSED:_:mail.etsu.edu Subject: CCL:G: Help in freezing the coordinates in a Gaussian input file. To: "Ibrahim, Mahmoud A. A. " Date: Tuesday, June 9, 2009, 3:09 PM Sent to CCL by: "Close, David M." [CLOSED]|[mail.etsu.edu] The Gaussian manual has a good discussion of the ModRedundant command under the keyword OPT. You don't say just what you want to freeze.=A0 But you have the option of freezing bond lengths, bond angles, and torsion angles.=A0 Just pick out what you want to freeze, and type the frozen coordinates in a separate section of the input file just after the geometry specifications.=A0 Add the letter F (for frozen).=A0 For example if atom 4 is bonded to atom 5, and you want this frozen at 1.50 A, type 5 4 1.50 F.=A0 There are useful ways of freezing all bond lengths with * *, etc. Another approach is to do a partial optimization (POPT) and separate the geometries into two lists, Variables: and Constants: Regards, Dave Close.=20 -----Original Message----- > From: owner-chemistry+closed=3D=3Detsu.edu_._ccl.net [mailto:owner-chemistry+closed=3D=3Detsu.edu_._ccl.net] On Behalf Of raj s = k cclselva]^[gmail.com Sent: Tuesday, June 09, 2009 7:05 AM To: Close, David M. Subject: CCL:G: Help in freezing the coordinates in a Gaussian input file. Sent to CCL by: "raj s k" [cclselva^-^gmail.com] Hi, Can anyone explain (with the syntax) how to freeze the coordinates of a=20 few atoms in a model in Gaussian input file ? I have about 30 atoms in a model and about 24 atoms have be frozen before an optimization process. It would be ideal if anyone can paste the text of an example Gaussian input=20 file wherein few atomic coordinates are frozen. Thanks ks -=3D This is automatically added to each message by the mailing script =3D-=Job: = http://www.ccl.net/jobs-=3D This is automatically added to each message by the mailing script =3D-=A0 =A0 =A0=A0 =A0 =A0=A0 =A0 =A0=A0 =A0 =A0=0A=0A=0A --0-638906727-1244565453=:88025 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear KS
I have another idea if you have Ga= ussView and hope to hear your comment on it.
Open your molecule using Ga= ussView, then open Atom List Editor, Click on "Oniom data" under "Columns".= By these, you will get a colum called "Freeze". All values in these colums= are set to zero, menas free to optimize. you can change this value to -1 (= or other negative values) for all atoms you want to freeze.
After you fi= nish, press "Cntrl + G" and choose method and tick "Multiply Oniom Layer". = And press submit, it will ask you to save, press yes and save your input fi= le and then after Saving, cancel the submission job.
now, open your savi= ng input file, and cut your atom coordinates and paste it in your ready fil= es for submission (you DON^-^T need to define ONIOM method in your route sect= ion).
That's all.
This is the most easy way to freeze alot of atoms i= n your system, we use it in ONIOM methods, but it works (with me) for other = systems.
Sincerely;
M. Ibrahim


Mahmoud A. A= . Ibrahim

Current = Address
School of Chemistry, University of Manchester,
Oxford Road, Manchest= er, M13 9PL, United Kingdom.
Mahmoud.Ibrahim-2^-^postgrad.manchester.ac.uk=

Home Address
<= div style=3D"margin-left: 40px;">
Che= mistry Department, Faculty of Science,
Minia University, =
Minia 61519,Egypt.
M.Ibrahim1982^-^yahoo.com =20 Mobile Phone No.: +20102554083
Land Phone No.: +20226635916
Fax No.: +20862342601=


--- On Tue, 6/9/09, Close, David M. CLOSED:_:mail.et= su.edu <owner-chemistry^-^ccl.net> wrote:

From: Close, David M. CLOSED:_:mail.etsu.edu <owner-chemis= try^-^ccl.net>
Subject: CCL:G: Help in freezing the coordinates in a Ga= ussian input file.
To: "Ibrahim, Mahmoud A. A. " <m.ibrahim19= 82^-^yahoo.com>
Date: Tuesday, June 9, 2009, 3:09 PM


Sent to CCL by: "Close, David M." [CLOSED]|[mail.etsu.ed= u]
The Gaussian manual has a good discussion of the ModRedundant command=
under the keyword OPT.
You don't say just what you want to freeze.&n= bsp; But you have the option of
freezing bond lengths, bond angles, and torsion angles.  Just pick out
what you want to freeze, and type t= he frozen coordinates in a separate
section of the input file just after= the geometry specifications.  Add
the letter F (for frozen). = For example if atom 4 is bonded to atom 5,
and you want this frozen at = 1.50 A, type 5 4 1.50 F.  There are useful
ways of freezing all bon= d lengths with * *, etc.
Another approach is to do a partial optimizatio= n (POPT) and separate the
geometries into two lists, Variables: and Cons= tants:

Regards, Dave Close.

-----Original Message-----
&g= t; From: owner-chemistry+closed=3D=3Detsu.edu_._ccl.net
[mailto:owner-ch= emistry+closed=3D=3Detsu.edu_._ccl.net] On Behalf Of raj s k
cclselva]^[= gmail.com
Sent: Tuesday, June 09, 2009 7:05 AM
To: Close, David M.Subject: CCL:G: Help in freezing the coordinates in a Gaussian input
fi= le.


Sent to CCL by: "raj s k" [cclselva^-^gmail.com]
Hi,
Can anyone explain (with the syntax) how = to freeze the coordinates of a
few atoms in a model in Gaussian input f= ile ? I have about 30 atoms in a

model and about 24 atoms have be fr= ozen before an optimization process.
It would be ideal if anyone can pas= te the text of an example Gaussian
input
file wherein few atomic coo= rdinates are frozen.
Thanks
ks



-=3D This is automatica= lly added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe: = Job: http://www.ccl.n= et/jobs h= ttp://www.ccl.net/spammers.txt


-=3D This is automatically ad= ded to each message by the mailing script =3D-
To recover the email addr= ess of the author of the message, please change
the strange characters on the top = line to the ^-^ sign. You can also
look up the X-Original-From: line in th= e mail header.

E-mail to subscribers: CHEMISTRY^-^ccl.net= or use:
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Search Messag= es: http://www.ccl.net/chemistry/searchccl/index.shtml

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RTFI: http://www.ccl.net/chemistry/= aboutccl/instructions/


=
=0A=0A --0-638906727-1244565453=:88025-- From owner-chemistry@ccl.net Tue Jun 9 14:50:02 2009 From: "Mohamed Naseer Ali MOHAMED mmdnaseer[A]gmail.com" To: CCL Subject: CCL:G: Help in freezing the coordinates in a Gaussian input file. Message-Id: <-39483-090609144727-30067-DMaBY7VuaJZ0VAMhiq/Tog:server.ccl.net> X-Original-From: Mohamed Naseer Ali MOHAMED Content-Type: multipart/alternative; boundary=001e680f1804892109046beec91a Date: Tue, 9 Jun 2009 14:47:14 -0400 MIME-Version: 1.0 Sent to CCL by: Mohamed Naseer Ali MOHAMED [mmdnaseer-$-gmail.com] --001e680f1804892109046beec91a Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit If you are dealing with Cartesian coordinates simply freez the coordinates by mentioning "-1" for e-g % mem=8GB % NPROCS=2 #P B3LYP/6-31G** Opt Nosymm 0 1 O -1 0.000000 0.000000 0.000000 C -1 0.000000 0.000000 1.429938 O 1.368979 0.000000 1.823132 Here -1 freez the O, C atoms during optimization. -naseer On Tue, Jun 9, 2009 at 7:04 AM, raj s k cclselva]^[gmail.com < owner-chemistry^ccl.net> wrote: > > Sent to CCL by: "raj s k" [cclselva^-^gmail.com] > Hi, > Can anyone explain (with the syntax) how to freeze the coordinates of a > few atoms in a model in Gaussian input file ? I have about 30 atoms in a > model and about 24 atoms have be frozen before an optimization process. > It would be ideal if anyone can paste the text of an example Gaussian input > file wherein few atomic coordinates are frozen. > Thanks > ks> > > --001e680f1804892109046beec91a Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable If you are dealing with Cartesian coordinates simply freez the coordinates = by mentioning "-1"

for e-g

% mem=3D8GB
% NPROCS= =3D2
#P B3LYP/6-31G** Opt Nosymm

0 1
=A0O -1=A0=A0=A0 0.000000= =A0=A0=A0=A0 0.000000=A0=A0=A0=A0 0.000000
=A0C -1=A0=A0=A0 0.000000=A0=A0=A0=A0 0.000000=A0=A0=A0=A0 1.429938
=A0O= =A0 =A0=A0 1.368979=A0=A0=A0=A0 0.000000=A0=A0=A0=A0 1.823132


H= ere -1 freez the O, C atoms during optimization.

-naseer
=A0
=
On Tue, Jun 9, 2009 at 7:04 AM, raj s k ccls= elva]^[gmail.com <owner-chemistry^ccl.net> wrote:

Sent to CCL by: "raj s k" [cclselva^-^gmail.com]
Hi,
Can anyone explain (with the syntax) how to freeze the coordinates of a
few atoms in a model in Gaussian input file ? I have about 30 atoms in a model and about 24 atoms have be frozen before an optimization process.
It would be ideal if anyone can paste the text of an example Gaussian input=
file wherein few atomic coordinates are frozen.
Thanks
ks



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