From owner-chemistry@ccl.net Fri Feb 17 01:51:00 2006 From: "Ricardo Mancera r.mancera=-=wabri.org.au" To: CCL Subject: CCL: Molecular Modelling 2006 (MM2006) - Last Call for Earlybird Registration Message-Id: <-30912-060217014931-30317-MbSl4M0Hmk2j8LN4H+jwIQ(~)server.ccl.net> X-Original-From: "Ricardo Mancera" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Fri, 17 Feb 2006 14:00:49 +0800 MIME-Version: 1.0 Sent to CCL by: "Ricardo Mancera" [r.mancera%%wabri.org.au] MOLECULAR MODELLING 2006 (MM2006) - PERTH, AUSTRALIA, 19-22 APRIL 2006 *** LAST CALL FOR EARLYBIRD REGISTRATION *** DEADLINE EXTENDED FOR EARLYBIRD REGISTRATION: Friday 24 February 2006 We are pleased to announce that Molecular Modelling 2006 (MM2006) will be held in Perth, Australia from Wednesday 19 until Saturday 22 of April 2006 at Curtin University of Technology. These series of meetings are held every 18-24 months and aim to bring together the modelling community in Australia, New Zealand, the Asia-Pacific region and other parts of the world. The members of the organising committee are Ricardo Mancera (chair), Julian Gale, Andrew Rohl, Mark Spackman and Sue Berners-Price. The Conference Secretary is Kate Wright. CALL FOR ABSTRACTS *** POSTER SUBMISSIONS ONLY *** MM2006 will cover molecular modelling in the life and physical sciences. We are NO longer accepting abstracts for ORAL contributions. Abstracts for POSTER submissions will be accepted but will be put on a WAITING LIST. Contributions are sought in the broad areas of biomolecular modelling (protein and macromolecular modelling, ligand- and structure-based drug design and general molecular modelling), computational chemistry (ab initio, DFT and QM/MM methods) and materials modelling (condensed matter and polymers). Abstracts should be no longer than one page long and submitted by e-mail as Word or RTF documents to the Conference Secretariat. Abstracts should include a title, names of authors and their affiliations, summary of the work presented and references. Figures may be included within the one-page limit, but reproduction will be done in black and white only. PROCEEDINGS The proceedings of the meeting will be published in a special issue of the journal Molecular Simulation. Participants of the meeting will be invited to submit papers, which will undergo peer review. LIST OF CONFIRMED SPEAKERS In keeping with previous conference formats, we will have a number of plenary speakers (mostly from overseas) as well as invited and contributed presentations. We will also hold a poster session. This is the list of confirmed speakers so far: Prof Alan Mark (University of Queensland Dr Mark Smythe (University of Queensland) Dr Renate Griffith (University of Newcastle) Dr David Chalmers (Monash University) Dr Brian Smith (Walter and Eliza Hall Institute of Medical Research) Dr Bret Church (University of New South Wales) Dr Merridee Wouters (Victor Chang Cardiac Research Institute) Prof Peter Gill (Australian National University) Prof Sean Smith (University of Queensland) A/Prof Billy Todd (Swinburne University) Prof Ian Snook (RMIT) Dr Oliver Warschkow (University of Sydney) Dr Chandra Verma (Bioinformatics Institute, Singapore) Prof Kyoung Tai No (Yonsei University, Korea) Dr Jed Pitera (IBM Almaden Research Centre, USA) Prof Brian Shoichet (University of California, San Francisco, USA) Dr Jonathan Essex (University of Southampton, UK) Prof Alessandro Laio (International School for Advanced Studies, Italy) Prof Simon Phillpot (University of Florida, USA) STUDENT BURSARIES We have already allocated a number of bursaries and are no longer accepting applications. REGISTRATION The organising committee would like to invite you to register for this meeting. The conference website has all appropriate forms for registration, as well as information about abstract submission. Please point your browsers to: http://www.nanochemistry.curtin.edu.au/conferences/mm_2006.cfm KEY DATE Earlybird registration deadline: EXTENDED to Friday 24 February 2006 We would be delighted if you can join us next year here in Perth. Please circulate this announcement to others who might be interested in attending. We look forward to welcoming you to Perth in April! Ricardo Mancera (on behalf of the Organising Committee) ------------------------------------------------------------------------ ------------------- Ricardo L. Mancera, M.A., Ph.D. Senior Research Fellow Western Australian Biomedical Research Institute & School of Pharmacy and School of Biomedical Sciences Curtin University of Technology GPO Box U1987 Perth WA 6845 Australia Tel: +61 8 9266 1017 Fax: +61 8 9266 7485 E-mail: R.Mancera : wabri.org.au R.Mancera : curtin.edu.au Internet: http://www.wabri.org.au/research/molec_modelling.html From owner-chemistry@ccl.net Fri Feb 17 04:55:00 2006 From: "Marcel Swart m.swart|a|few.vu.nl" To: CCL Subject: CCL: Lowdin and Mulliken population Message-Id: <-30913-060217043727-1014-XF4pxY5lL6qDWJ/X00zYDw[-]server.ccl.net> X-Original-From: Marcel Swart Content-Type: multipart/alternative; boundary=Apple-Mail-5-800497529 Date: Fri, 17 Feb 2006 10:36:11 +0100 Mime-Version: 1.0 (Apple Message framework v623) Sent to CCL by: Marcel Swart [m.swart|-|few.vu.nl] --Apple-Mail-5-800497529 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=WINDOWS-1252; format=flowed On Feb 17, 2006, at 3:29 AM, Nuno A. G. Bandeira=20 nuno.bandeira*ist.utl.pt wrote: > I also performed my own calculation on CO2 which yielded the = following: > > BLYP/STO-TZ2P/frozen [He] shell : charge on C > > Hirshfeld +0.321 > Multipole charge analysis +0.534 > Voronoi deformation charge +0.369 Relevant for this discussion might be the representation of the=20 molecular multipole moments. The above mentioned Multipole Derived Charge analysis represents by=20 construction the atomic and thus the molecular multipoles. In the original paper (J. Comput. Chem. 2001, 22, 79-88), I have used=20 BP86/TZ2P data, and found a MDC-q charge for CO2 of +0.575 at that geometry; the=20 expectation value of the quadrupole moment (ThetaZZ) was -3.09 a.u. (very close to=20= the experimental value of -3.19 a.u.), the MDC-q charges represent a=20 quadrupole of -2.81 a.u. (exactly equal to the expectation value from the fitted=20 density; it is specific for the ADF program we used to have these small=20 differences). The C charge from the other analyses: Mulliken +1.017 Hirshfeld +0.307 Voronoi +0.326 E.g. Mulliken overestimates the quadrupole moment by ca. 40 %, the=20 other two underestimate it by approx. the same amount. Of course, it depends what you want to do with these charges; e.g. if=20 you want to use them in MM simulations or use them for chemical analysis. For the former I=20 would recommend the MDC-d/MDC-q values, for the latter the Voronoi deformation density (or=20= Hirshfeld). =96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96= =96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96 dr. Marcel Swart Theoretische Chemie (kamer R152) Vrije Universiteit Amsterdam Faculteit der Exacte Wetenschappen De Boelelaan 1083 1081 HV Amsterdam The Netherlands T +31-(0)20-5987619 F +31-(0)20-5987629 E m.swart!=!few.vu.nl W http://www.few.vu.nl/~swart =96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96= =96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96 Starting May 1, 2006: ICREA researcher at Institut de Qu=EDmica Computacional Universitat de Girona Campus Montilivi 17071 Girona Catalunya (Spain) =96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96= =96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96 --Apple-Mail-5-800497529 Content-Transfer-Encoding: quoted-printable Content-Type: text/enriched; charset=WINDOWS-1252 On Feb 17, 2006, at 3:29 AM, Nuno A. G. Bandeira nuno.bandeira*ist.utl.pt wrote: I also performed my own calculation on CO2 which yielded the following: BLYP/STO-TZ2P/frozen [He] shell : charge on C Hirshfeld +0.321 Multipole charge analysis +0.534 Voronoi deformation charge +0.369 Relevant for this discussion might be the representation of the molecular multipole moments. The above mentioned Multipole Derived Charge analysis represents by construction the atomic and thus the molecular multipoles. In the original paper (TimesJ. Comput. Chem.Times 2001, 22, 79-88), I have used BP86/TZ2P data, and found a MDC-q charge for CO2 of +0.575 at that geometry; the expectation value of the quadrupole moment (ThetaZZ) was -3.09 a.u. (very close to the experimental value of -3.19 a.u.), the MDC-q charges represent a quadrupole of -2.81 a.u. (exactly equal to the expectation value from the fitted density; it is specific for the ADF program we used to have these small differences). The C charge from the other analyses: Mulliken +1.017 Hirshfeld +0.307 Voronoi +0.326 E.g. Mulliken overestimates the quadrupole moment by ca. 40 %, the other two underestimate it by approx. the same amount. Of course, it depends what you want to do with these charges; e.g. if you want to use them in MM simulations or use them for chemical analysis. For the former I would recommend the MDC-d/MDC-q values, for the latter the Voronoi deformation density (or Hirshfeld). =96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96= =96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96 dr. Marcel Swart Theoretische Chemie (kamer R152) Vrije Universiteit Amsterdam Faculteit der Exacte Wetenschappen De Boelelaan 1083 1081 HV Amsterdam The Netherlands T +31-(0)20-5987619 F +31-(0)20-5987629 E m.swart!=!few.vu.nl W http://www.few.vu.nl/~swart =96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96= =96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96 Starting May 1, 2006: ICREA researcher at Institut de Qu=EDmica Computacional Universitat de Girona Campus Montilivi 17071 Girona Catalunya (Spain) =96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96= =96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96 --Apple-Mail-5-800497529-- From owner-chemistry@ccl.net Fri Feb 17 06:20:01 2006 From: "Roger Kevin Robinson r.robinson],[imperial.ac.uk" To: CCL Subject: CCL:G: Radicals in g3 theory Message-Id: <-30914-060217060941-25602-WzPAl+q2ObipMAJqZsUfWA^^^server.ccl.net> X-Original-From: Roger Kevin Robinson Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 17 Feb 2006 11:12:30 +0000 MIME-Version: 1.0 Sent to CCL by: Roger Kevin Robinson [r.robinson^imperial.ac.uk] Hi, I am trying to use G3B3 method to calculate the engeries of C6H5CH2OO (a intermediate in the combustion of toluene). I am getting the error **** Segmentation fault! Fault address: 0x3ec000054ee Fault address is 4312054306030 bytes above the nearest valid mapping boundary, which is at 0x5894000. You can obtain a view of your program's memory map at the time of the crash by rerunning with the F90_DUMP_MAP environment variable set to a non-empty string. in the shell window and Error termination request processed by link 9999. Error termination via Lnk1e in /opt/gaussian03/g03/l9999.exe at Fri Feb 17 06:3# in the log file. I have included the .com file I am using. Does any one know why I should be getting this error, or whether the error is more likely to be related compliation issues or the species I am using. Thanks Roger From owner-chemistry@ccl.net Fri Feb 17 07:48:01 2006 From: "Roger Kevin Robinson r.robinson===imperial.ac.uk" To: CCL Subject: CCL:G: Molecular Modelling 2006 (MM2006) - Last Call for Earlybird Registration Message-Id: <-30915-060217074727-18535-4QkiKnl5fBkbcGKRXCmRWA%a%server.ccl.net> X-Original-From: "Roger Kevin Robinson" Content-Class: urn:content-classes:message Content-Transfer-Encoding: 7bit Content-Type: multipart/mixed; boundary="------------070905030408090808010806" Date: Fri, 17 Feb 2006 12:49:34 +0000 MIME-Version: 1.0 Sent to CCL by: "Roger Kevin Robinson" [r.robinson~!~imperial.ac.uk] This is a multi-part message in MIME format. --------------070905030408090808010806 Content-Type: text/plain; format=flowed; charset="ISO-8859-1" Content-Transfer-Encoding: 7bit I forgot to attach the com file here it is. Hi, I am trying to use G3B3 method to calculate the engeries of C6H5CH2OO (a intermediate in the combustion of toluene). I am getting the error **** Segmentation fault! Fault address: 0x3ec000054ee Fault address is 4312054306030 bytes above the nearest valid mapping boundary, which is at 0x5894000. You can obtain a view of your program's memory map at the time of the crash by rerunning with the F90_DUMP_MAP environment variable set to a non-empty string. in the shell window and Error termination request processed by link 9999. Error termination via Lnk1e in /opt/gaussian03/g03/l9999.exe at Fri Feb 17 06:3# in the log file. I have included the .com file I am using. Does any one know why I should be getting this error, or whether the error is more likely to be related compliation issues or the species I am using. Thanks Roger --------------070905030408090808010806 Content-Description: Quarantined Attachment.txt Content-Type: text/plain; name="Quarantined Attachment.txt" Content-Transfer-Encoding: base64 Content-Disposition: attachment; filename="Quarantined Attachment.txt" //5UAGgAZQAgAEkAbQBwAGUAcgBpAGEAbAAgAEMAbwBsAGwAZQBnAGUAIABBAG4AdABpAC0AdgBp AHIAdQBzACAAcwB5AHMAdABlAG0AIABoAGEAcwAgAHIAZQBwAGwAYQBjAGUAZAAgAEMANwBIADcA TwBPAC4AYwBvAG0AIAB3AGkAdABoACAAdABoAGkAcwAgAHQAZQB4AHQAIABtAGUAcwBzAGEAZwBl AC4AIAAgAFQAaABlACAAbwByAGkAZwBpAG4AYQBsACAAZgBpAGwAZQAgAGgAYQBkACAAYQAgAHAA cgBvAGgAaQBiAGkAdABlAGQAIABuAGEAbQBlACAAYQBuAGQAIAB3AGEAcwAgAHEAdQBhAHIAYQBu AHQAaQBuAGUAZAAuAA0ACgANAAoASQBEADoASQBDAEUAWABQADQAOgA6AFMAWQBRADMANQBjAGUA YgA0ADQAOQANAAoA --------------070905030408090808010806-- From owner-chemistry@ccl.net Fri Feb 17 09:57:00 2006 From: "Roger Kevin Robinson r.robinson|imperial.ac.uk" To: CCL Subject: CCL:G: Radicals in g3 theory Message-Id: <-30916-060217095517-14471-yc3kdNZmuIAUo7L7frxFSw++server.ccl.net> X-Original-From: Roger Kevin Robinson Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 17 Feb 2006 14:57:27 +0000 MIME-Version: 1.0 Sent to CCL by: Roger Kevin Robinson [r.robinson|a|imperial.ac.uk] Last try, Ive included the com file in the email your'll need to cut and paste %chk=C7H7OO.chk %mem=6MW %nproc=1 # g3b3 geom=connectivity Title Card Required 0 2 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 C 4 B4 3 A3 2 D2 C 1 B5 2 A4 3 D3 H 1 B6 6 A5 5 D4 H 2 B7 1 A6 6 D5 H 3 B8 2 A7 1 D6 H 5 B9 4 A8 3 D7 H 6 B10 1 A9 2 D8 C 4 B11 3 A10 2 D9 H 12 B12 4 A11 3 D10 H 12 B13 4 A12 3 D11 O 12 B14 4 A13 3 D12 O 15 B15 12 A14 4 D13 B1 1.39516000 B2 1.39471206 B3 1.39542701 B4 1.39482508 B5 1.39482907 B6 1.09961031 B7 1.09965530 B8 1.09968019 B9 1.09976099 B10 1.09960403 B11 1.54000000 B12 1.07000000 B13 1.07000000 B14 1.43000000 B15 1.32000000 A1 120.00863221 A2 119.99416459 A3 119.99399231 A4 119.99845680 A5 120.00431986 A6 119.98077039 A7 120.01279489 A8 120.01134336 A9 120.00799702 A10 119.98114211 A11 109.47120255 A12 109.47123134 A13 109.47120255 A14 109.50000006 D1 -0.05684321 D2 0.03411439 D3 0.03234809 D4 -179.97984142 D5 179.95324796 D6 179.96185208 D7 -180.00000000 D8 179.98917535 D9 -179.99643617 D10 -88.60036198 D11 151.39964542 D12 31.39965281 D13 177.25282663 1 2 1.5 6 1.5 7 1.0 2 3 1.5 8 1.0 3 4 1.5 9 1.0 4 5 1.5 12 1.0 5 6 1.5 10 1.0 6 11 1.0 7 8 9 10 11 12 13 1.0 14 1.0 15 1.0 13 14 15 16 1.0 16 >I am trying to use G3B3 method to calculate the engeries of C6H5CH2OO (a >intermediate in the combustion of toluene). > >I am getting the error > >**** Segmentation fault! Fault address: 0x3ec000054ee > >Fault address is 4312054306030 bytes above the nearest valid >mapping boundary, which is at 0x5894000. > >You can obtain a view of your program's memory map at >the time of the crash by rerunning with the F90_DUMP_MAP >environment variable set to a non-empty string. > >in the shell window > >and > > Error termination request processed by link 9999. > Error termination via Lnk1e in /opt/gaussian03/g03/l9999.exe at Fri Feb >17 06:3# > >in the log file. > >I have included the .com file I am using. Does any one know why I should >be getting this error, or whether the error is more likely to be related >compliation issues or the species I am using. > >Thanks > >Roger > > > From owner-chemistry@ccl.net Fri Feb 17 12:58:01 2006 From: "Adrian Villlegas adriano(!)eps.mcgill.ca" To: CCL Subject: CCL:G: Problem with Frequency Calculation Gaussian 03 Message-Id: <-30917-060217125457-20088-YgfEKNPo0jZ3uYs1mReWDw(!)server.ccl.net> X-Original-From: "Adrian Villlegas" Date: Fri, 17 Feb 2006 12:54:54 -0500 Sent to CCL by: "Adrian Villlegas" [adriano-$-eps.mcgill.ca] Hello everyone, I was wondering if anybody can provide some help on the way to perform succesfully a frequency calculation using Gaussian 03. I have tried several times to run a frequency calculation (on a Pentium IV machine) of a succesfully optimized ionrganic cluster - Hartree-Fock-6-31G(d,p)- involving 50 atoms. The geometry optimization required the use of the "modredundant" function in order to freeze some of the atoms in the cluster. I have run the frequency calculation in two modes: i) inlcuding the modredundant function as in I did in the geometry optimisatin and ii) by unlocking all atoms in the cluster (modredundant option not considered), in both cases I used the same basis set as used for the geometry optimization: 6-31G(d,p). Thus far, the calculation runs until a point where the program crashes and a: "severe error message 2070" is displayed Below I have copy-pasted the last section of the incompleted calculation as displayed in the output file: The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Restarting incremental Fock formation. SCF Done: E(RHF) = -8605.99834357 A.U. after 21 cycles Convg = 0.5842D-08 -V/T = 2.0012 S**2 = 0.0000 Range of M.O.s used for correlation: 1 797 NBasis= 797 NAE= 235 NBE= 235 NFC= 0 NFV= 0 NROrb= 797 NOA= 235 NOB= 235 NVA= 562 NVB= 562 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 JSym2E=2. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. Inv2: IOpt= 1 Iter= 1 AM= 3.15D-15 Conv= 1.00D-12. Inverted reduced A of dimension 54 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 3 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 52 IRICut= 52 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Raff turned off since only 49.75% of shell-pairs survive. There are 156 degrees of freedom in the 1st order CPHF. 153 vectors were produced by pass 0. AX will form 51 AO Fock derivatives at one time. 153 vectors were produced by pass 1. writwa Thanks a lot for your feedback Adrin From owner-chemistry@ccl.net Fri Feb 17 13:32:01 2006 From: "Mark Zottola mzottola\a/gmail.com" To: CCL Subject: CCL: Lowdin and Mulliken population Message-Id: <-30918-060217131300-28278-njT3KtWNZeCtjSWrXTHl4Q[#]server.ccl.net> X-Original-From: Mark Zottola Content-Type: multipart/alternative; boundary="----=_Part_1535_32426178.1140199974918" Date: Fri, 17 Feb 2006 13:12:54 -0500 MIME-Version: 1.0 Sent to CCL by: Mark Zottola [mzottola#gmail.com] ------=_Part_1535_32426178.1140199974918 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Noticeably lacking from this discussion is consideration of electron density-based charges. Using the AIM formalism, one does get an exact and proper partitioning of electron density, providing charges that can be experimentally verified. The discussion of Lowdin, Mulliken or NBO charges is really which kluge works best for a given application. The suggestion can be made to alter our codes to handle a more correct set of charges. There is in some segments of the computational chemistry community, a certain knee-jerk opposition to electron density methods. So = I am certain this suggestion will most likely be received with the same enthusiasm that the Vatican originally greeted the hypothesis that the eart= h revolved about the sun. Mark Z. ------=_Part_1535_32426178.1140199974918 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline
Noticeably lacking from this discussion is consideration of electron d= ensity-based charges.  Using the AIM formalism, one does get an exact = and proper partitioning of electron density, providing charges that can be = experimentally verified.  The discussion of Lowdin, Mulliken or NBO ch= arges is really which kluge works best for a given application.
 
The suggestion can be made to alter our codes to handle a more co= rrect set of charges.  There is in some segments of the comp= utational chemistry community, a certain knee-jerk opposition to electron d= ensity methods.  So I am certain this suggestion will most likely= be received with the same enthusiasm that the Vatican originally greeted t= he hypothesis that the earth revolved about the sun.
 

Mark Z.
 
------=_Part_1535_32426178.1140199974918-- From owner-chemistry@ccl.net Fri Feb 17 17:25:00 2006 From: "Nuno A. G. Bandeira nuno.bandeira%ist.utl.pt" To: CCL Subject: CCL: Lowdin and Mulliken population Message-Id: <-30919-060217172408-18661-8+4vcRJZBkwaSgsIpMiJ2Q-*-server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii; format=flowed Date: Fri, 17 Feb 2006 22:23:46 +0000 MIME-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira|,|ist.utl.pt] Mark Zottola mzottolaa/gmail.com wrote: > Noticeably lacking from this discussion is consideration of electron > density-based charges. Using the AIM formalism, one does get an exact and > proper partitioning of electron density, providing charges that can be > experimentally verified. The discussion of Lowdin, Mulliken or NBO charges > is really which kluge works best for a given application. Hirshfeld and Voronoi charges are based on electron density. In fact Hirshfeld was a crystallographer and he wrote his original paper taking into account the electron density taken from crystallographic measurements. Regards, -- Nuno A. G. Bandeira, AMRSC Graduate researcher and molecular sculptor Inorganic and Theoretical Chemistry Group, Faculty of Science University of Lisbon - C8 building, Campo Grande, 1749-016 Lisbon,Portugal http://cqb.fc.ul.pt/intheochem/nuno.html Doctoral student % IST,Lisbon -- From owner-chemistry@ccl.net Fri Feb 17 22:22:00 2006 From: "Mark Zottola mzottola[*]gmail.com" To: CCL Subject: CCL: Lowdin and Mulliken population Message-Id: <-30920-060217222046-5877-xBBwPnn+gjcOCqifGi3PHQ:+:server.ccl.net> X-Original-From: "Mark Zottola" Content-Type: multipart/alternative; boundary="----=_Part_1536_5827512.1140232840051" Date: Fri, 17 Feb 2006 22:20:40 -0500 MIME-Version: 1.0 Sent to CCL by: "Mark Zottola" [mzottola!=!gmail.com] ------=_Part_1536_5827512.1140232840051 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Point taken, but it should be noted that the Voronoi and Hirshfeld charges do use an arbitrary means for beginning their electron density partitioning. The advantage AIM charges have is that they are unambiguous, based on the determination of the zero-flux surface. And it is this unambiguous definition that makes the AIM charges a true physical observabl= e quantity. I would be happy to discuss this further offline as the conflict between MO theorists and electron density topology/AIM theorists make religious wars look tame. Mark On 2/17/06, Nuno A. G. Bandeira nuno.bandeira%ist.utl.pt < owner-chemistry%x%ccl.net> wrote: > > Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira|,|ist.utl.pt] > Mark Zottola mzottolaa/gmail.com wrote: > > > Noticeably lacking from this discussion is consideration of electron > > density-based charges. Using the AIM formalism, one does get an exact > and > > proper partitioning of electron density, providing charges that can be > > experimentally verified. The discussion of Lowdin, Mulliken or NBO > charges > > is really which kluge works best for a given application. > > Hirshfeld and Voronoi charges are based on electron density. In fact > Hirshfeld was a crystallographer and he wrote his original paper taking > into account the electron density taken from crystallographic > measurements. > > Regards, > > -- > Nuno A. G. Bandeira, AMRSC > Graduate researcher and molecular sculptor > Inorganic and Theoretical Chemistry Group, > Faculty of Science > University of Lisbon - C8 building, Campo Grande, > 1749-016 Lisbon,Portugal > http://cqb.fc.ul.pt/intheochem/nuno.html > Doctoral student -,- IST,Lisbon > -- > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > > ------=_Part_1536_5827512.1140232840051 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline
Point taken, but it should be noted that the Voronoi and Hirshfeld cha= rges do use an arbitrary means for beginning their electron density partiti= oning.  The advantage AIM charges have is that they are unambiguous, b= ased on the determination of the zero-flux surface.  And it is this un= ambiguous definition that makes the AIM charges a true physical observable = quantity.
 
I would be happy to discuss this further offline as the conflict betwe= en MO theorists and electron density topology/AIM theorists make religious = wars look tame.

Mark
 
On 2/17/06, = Nuno A. G. Bandeira nuno.bandeira%ist.utl.pt <owner-chemistry%x%ccl.net> wrote:
Sent to CCL by: "Nuno A. G.= Bandeira" [nuno.bandeira|,|ist.utl.pt]
Mark Zottola mzottolaa/gmai= l.com wrote:

> Noticeably lacking from this discussion is consideration of el= ectron
> density-based charges.  Using the AIM formalism, o= ne does get an exact and
> proper partitioning of electron density, p= roviding charges that can be
> experimentally verified.  The discussion of Lowdin, Mull= iken or NBO charges
> is really which kluge works best for a given ap= plication.

Hirshfeld and Voronoi charges are based on electron densi= ty. In fact
Hirshfeld was a crystallographer and he wrote his original paper taking=
into account the electron density taken from crystallographic measureme= nts.

Regards,

--
Nuno A. G. Bandeira, AMRSC
Graduate re= searcher and molecular sculptor
Inorganic and Theoretical Chemistry Group,
Faculty of Science
Uni= versity of Lisbon - C8 building, Campo Grande,
1749-016 Lisbon,Portugal<= br>http://cqb.fc.ul.pt= /intheochem/nuno.html
Doctoral student -,- IST,Lisbon
--



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