From owner-chemistry@ccl.net Mon Feb 13 02:58:00 2006 From: "janl*_*speakeasy.net" To: CCL Subject: CCL: Upload files to CCL Archives and help in other ways Message-Id: <-30861-060213025607-13014-rXia8BH+rVdq9qlwJXAGtQ a server.ccl.net> X-Original-From: janl%speakeasy.net Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="iso-8859-1" Date: Mon, 13 Feb 2006 07:55:59 +0000 MIME-Version: 1.0 Sent to CCL by: janl**speakeasy.net Dear CCL Members, This is my irregular message to subscribers of CCL... Today's topic are: 1) New gizmo for uploading materials to CCL archives (share your data, software, write-ups, examples of data files, results, scripts, text processing utilities, slides, images, dynamics movies, etc... etc...) 2) Be a supporting member of CCL (make your Web site more visible on Google, Yahoo, and whatever and help CCL) 3) Conference Page: use it or lose it... 4) How to send mail to CCL and why it made your life easier (but you have to pay attention...). 5) And as always: PLEASE SUPPORT CCL: You will get more than you paid for, and yet, you will support this venerable forum. The Details: ============ 1) Uploading materials... I created a Web form that allows you to upload "stuff" to CCL archives: nothing is too small, nothing is too big... I would like to grow the CCL archives with all kinds of materials that may be useful for the community. But you need to help: (1) I need materials, (2) I need them organized/documented. Please help and we will all share a large searchable knowledge base. If you have something to upload, please go to: a) Web upload form: http://server.ccl.net/cgi-bin/ccl/upload_files b) How and why? http://server.ccl.net/chemistry/why_upload.shtml 2) Be CCL Supporting Member. There are a few thousands of you, and there is only one me. If every one of you gave me a penny, I would have less than fifty bucks. So you have to give me more... CCL admin needs not only your encouragement but also cash to keep CCL running. CCL will provide you with a formal invoice and receipt that you can charge against your project, or pay yourself. We accept Credit Cards on- & off-line and take checks and bank transfers. Beside satisfaction that you helped CCL, the Web site, your group, your results, etc. will get more visibility. And if the other person sees that you helped, he/she will help too. Beside services that are listed on the http://server.ccl.net/chemistry/aboutccl/supporting/ (i.e., great positions ad service, sale of DVDs with CCL archives, publicizing your company/organization, and publicizing your conferences/workshop) I introduced the Supporting Membership option that will allow your Web site to get a higher rating on Google, or if you do not care, it will allow you to just say: THANK YOU FOR RUNNING CCL -- IT WAS USEFUL FOR ME AND MY COLLEAGUES. To support CCL go to: http://server.ccl.net/cgi-bin/ccl/be_supporting_member To see who supports CCL go to: http://server.ccl.net/cgi-bin/ccl/supporting_members 3) CCL maintains the Conference List at: http://server.ccl.net/chemistry/announcements/conferences/ Now, there are more than 80 conferences there and with the exception of a few, I personally entered all of them. The page is well visited since counters are spinning, but PLEASE HELP me to make this list better and more complete by ENTERING THE EVENTS YOURSELF!!! I do not know about all conferences and your help will be appreciated. If you heard about some useful scientific event, please enter it EVEN IF YOU ARE NOT ASSOCIATED. If it is YOUR conference that benefited (or may benefit) from the announcement on this page, please consider helping CCL. Payment is not required but it will be well appreciated... Placing announcement on the CCL Conference page will bring more participants, since this page is indexed by Search Engines. CCL really needs your help in maintaining this page. If you see that you can correct/expand an entry for some conference please do so, and send me e-mail so I can remove the previous entry. 4) CCL message addressing. It is all easy, when you send a new message to CCL. You just address it to chemistry[*]ccl.net or click on the [CCL Subscribers] on the mail sending form at: http://server.ccl.net/cgi-bin/ccl/send_ccl_message However, for some of you, responding to the mail is tricky. You should ALWAYS check if your response goes To: "CCL Subscribers" Some of you, when you click on Reply: get the "PSEUDO ADDRESS OF AUTHOR" If you send mail to this address, it goes DIRECTLY to TRASH. Now why is it so? Many of your computers are infected with viruses and spyware. These things are extracting addresses from the From: line (that would normally contain the address of the AUTHOR) and they send the JUNK there. To protect the AUTHORS of CCL messages, I decided to collect myself this JUNK made by spyware (which collects addresses for spamming lists) and malware/viruses (that sends the JUNK to address on the From: line). You do not get it... I get it... Since this is to protect you, THE AUTHORS, please pay attention... The mailbox owner-chemistry[*]ccl.net collects bounces (that are processed by scripts to unsubscribe addresses that are no longer valid) and also collects tons of SPAM and VIRUS. If you send mail there, it is GONE WITH THE WIND -- I would need hours each day to go through this mailbox. Sorry, I cannot do it... If you want to send reply to the AUTHOR rather than CCL, you need to read: http://server.ccl.net/chemistry/aboutccl/instructions/ that explains how to reconstruct the e-mail address of the original author. This is easy for a human, but not for a virus. If you want to send mail to me, send it to jkl[*]ccl.net or ccl[*]ccl.net, or chemistry-request[*]ccl.net but not to owner-chemistry. 5) Support CCL!!! CCL is not a non-profit organization. Why? To keep the operating cost down (filling out taxes and avoiding lawyers is easier this way). It is also easier for you to support it since you pay for a service that you can charge against your grant account or personal operating funds. If you do not have the money, ask your boss and tell him/her that CCL helps you to do your job faster and better. You will get a regular invoice and receipt. And you will get something out of it rather than a T-shirt or a mug with a CCL logo. CCL runs since 1991. It is well known in the community of computer chemists (that visit CCL pages!) and it is scanned by all major search engines. If there is a link from CCL to your site, you will get more hits. If you post a job ad on CCL, you will get candidates. And if you support from purely benevolent urges, you support a good thing and people will notice. I wish (as would everybody) that I did not have to ask. But I have to. CCL costs money to operate, it costs a lot of my time to run in the hostile environment of today's Internet and it is a legal liability in this age of sycophant lawyers and patriotic acts. So please help... Thank you for your attention. Jan Labanowski CCL Manager/Admin From owner-chemistry@ccl.net Mon Feb 13 03:33:01 2006 From: "SH Chien chiensh^_^gmail.com" To: CCL Subject: CCL:G: Converting Ultra Soft ECP for G98 input Message-Id: <-30862-060213031020-23413-7hYizIp4k7TYEey62ssR/A__server.ccl.net> X-Original-From: "SH Chien" Sent to CCL by: "SH Chien" [chiensh*|*gmail.com] Dear All, I am trying to model some chemical systems which have very smooth core potential using Gaussian and Q-Chem, and think Vanderbilt's Ultra Soft ECP would be a good starting point for my calculations if I can convert these planwave basis ECPs into atom-center basis ones. Is it possible to do this kind of conversion? and how can I do this? Thanks a lot P.S. I have aready got the probram and generated the needed planwave-ECP Regards SH Chien From owner-chemistry@ccl.net Mon Feb 13 05:22:00 2006 From: "Silviu Zilberman silviu : Princeton.EDU" To: CCL Subject: CCL: cif <-> pdb conversion Message-Id: <-30863-060213045013-793-Td6W4M2suTJ5dUpqaJ0tCA::server.ccl.net> X-Original-From: Silviu Zilberman Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 13 Feb 2006 11:09:55 +0200 MIME-Version: 1.0 Sent to CCL by: Silviu Zilberman [silviu|Princeton.EDU] Hi, I've been struggling with converting a protein structure from CIF to PDB format. Apparently, it's simple and there are programs around to do the conversion (mol2mol, mercury). However, the resulting PDB file does not contain information about the residues, all atoms are labeled as HETATM and as such are not recognized as part of a particular residue. This is important when trying to generate fancy graphics with molecular viewers such as VMD. I have a few questions: 1. How one can tell, from looking at the CIF file, if it contains residue information. 2. Is there a utility that converts CIF to PDB that preserves residue information. 3. Is there a program that will take a PDB file and modify it to assign residue label for atoms. Thanks, Silviu. From owner-chemistry@ccl.net Mon Feb 13 05:57:01 2006 From: "Jens Spanget-Larsen spanget _ ruc.dk" To: CCL Subject: CCL:G: Lowdin and Mulliken population Message-Id: <-30864-060213053805-20666-lojTyWBmB8MISMWxaLh6Ug : server.ccl.net> X-Original-From: Jens Spanget-Larsen Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 13 Feb 2006 11:37:59 +0100 MIME-Version: 1.0 Sent to CCL by: Jens Spanget-Larsen [spanget#,#ruc.dk] Dear Ding, there are some common problems with Mulliken and Lowdin population analyses. In particular, they do not converge with expansion of the basis set, and they may give absurd results with basis sets including diffuse functions (like 6-311+G(3df)). You may try other schemes, f.inst. the Natural Atomic Orbital analysis which is usually much more satisfactory. Frank Jensen's "Introduction to Computational Chemistry" (Wiley) has a useful discussion of the various approaches. Yours, Jens >--< ------------------------------------------------------ JENS SPANGET-LARSEN Office: +45 4674 2710 Department of Chemistry Fax: +45 4674 3011 Roskilde University (RUC) Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget##ruc.dk DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget ------------------------------------------------------ Ding Xunlei ding . sissa.it wrote: > Sent to CCL by: Ding Xunlei [ding#sissa.it] > Dear All, > > Using Gaussian03 with the input file below, we can get the Mulliken and > Lowdin charge populations on CO2 molecule. But the results are totally > opposite, as: > > Mulliken atomic charges: > 1 C 1.006159 (lose electrons) > 2 O -0.503080 > 3 O -0.503080 > Lowdin Atomic Charges: > 1 C -0.465607 (get electrons?) > 2 O 0.232804 > 3 O 0.232804 > > Why? > Thank you! > > Yours, > Ding > > #pbepbe/6-311+G(3df) opt iop(6/80=1) > > mp2 > > 0 1 > C > O 1 1.16 > O 1 1.16 2 180.0> > > From owner-chemistry@ccl.net Mon Feb 13 06:31:01 2006 From: "andras.borosy,givaudan.com" To: CCL Subject: CCL: cif <-> pdb conversion Message-Id: <-30865-060213062024-14301-o+NvvOKiLTeair8dvFt/Jg ~ server.ccl.net> X-Original-From: andras.borosy-x-givaudan.com Content-Type: multipart/alternative; boundary="=_alternative 003E44F4C1257114_=" Date: Mon, 13 Feb 2006 12:19:55 +0100 MIME-Version: 1.0 Sent to CCL by: andras.borosy|,|givaudan.com This is a multipart message in MIME format. --=_alternative 003E44F4C1257114_= Content-Type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable Dear Silviu, Try MOLOC (www.moloc.ch), it works fine! Regards, Dr. Andr=E1s P=E9ter Borosy Senior Scientist Fragrance Research Givaudan Schweiz AG - Ueberlandstrasse 138 - CH-8600 - D=FCbendorf -= =20 Switzerland T:+41-1-824 2164 - F:+41-1-8242926 - http://www.givaudan.com >=20 > I've been struggling with converting a protein structure from CIF to=20 > PDB format. Apparently, it's simple and there are programs around to do=20 > the conversion (mol2mol, mercury). However, the resulting PDB file does=20 > not contain information about the residues, all atoms are labeled as=20 > HETATM and as such are not recognized as part of a particular residue.=20 > This is important when trying to generate fancy graphics with molecular=20 > viewers such as VMD. >=20 > I have a few questions: >=20 > 1. How one can tell, from looking at the CIF file, if it contains=20 > residue information. > 2. Is there a utility that converts CIF to PDB that preserves residue=20 > information. > 3. Is there a program that will take a PDB file and modify it to assign=20 > residue label for atoms. >=20 > Thanks, Silviu. >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D->=20> http://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessage >=20> http://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessage >=20 > Subscribe/Unsubscribe:=20 > http://www.ccl.net/chemistry/sub=5Funsub.shtml >=20>=20 > Job: http://www.ccl.net/jobs=20>=20 > Search Messages: http://www.ccl.net/htdig (login: ccl, Password:=20 search) >=20>=20>=20>=20 >=20 --=_alternative 003E44F4C1257114_= Content-Type: text/html; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable

Dear Silviu,

Try MOLOC (www.moloc.ch), it works fine!

Regards,

Dr. Andr=E1s P=E9ter Borosy
Senior Scientist
Fragrance Research
Givaudan Schweiz AG  -  Ueberlandstrasse 138  -  CH-8600  -  D=FCbendorf  -  Switzerland
T:+41-1-824 2164  -  F:+41-1-8242926    -  http://= www.givaudan.com


>
> I've been struggling  with converting a protein structure from CIF to
> PDB format. Apparently, it's simple and there are programs around to do
> the conversion (mol2mol, mercury). However, the resulting PDB file does
> not contain information about the residues, all atoms are labeled as
> HETATM and as such are not recognized as part of a particular residue.
> This is important when trying to generate fancy graphics with molecular
> viewers such as VMD.
>
> I have a few questions:
>
> 1. How one can tell, from looking at the CIF file, if it contains
> residue information.
> 2. Is there a utility that converts CIF to PDB that preserves residue
> information.
> 3. Is there a program that will take a PDB file and modify it to assign
> residue label for atoms.
>
> Thanks, Silviu.
>
>
>
> -=3D This is automatically added to each message by the mailing script =3D-
>
>
>
>
>
>       http://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessa= ge
>
>
>       http://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessa= ge
>
>
>       http://www.ccl.net/chemistry/sub=5Funsub.shtml
>
>
>
>
> Conferences: http://server.ccl.net/chemistry/announcements/conferences= /
>
> Search Messages: http://www.ccl.net/htdig  (login: ccl, Password: search)
>
>
>      
>
>
>
> -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+= -+
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--=_alternative 003E44F4C1257114_=-- From owner-chemistry@ccl.net Mon Feb 13 07:06:04 2006 From: "Xavier Assfeld xavier.assfeld[#]cbt.uhp-nancy.fr" To: CCL Subject: CCL: Visualization of quadrupole moments Message-Id: <-30866-060213054857-27628-ZC30RqnCW/yWeEezLTlCMg- -server.ccl.net> X-Original-From: "Xavier Assfeld" Sent to CCL by: "Xavier Assfeld" [xavier.assfeld|cbt.uhp-nancy.fr] Hello, just my 2 eurocents... A monopole (a charge) can be represented by a sphere (a s orbital) A dipole can be represented also by its three components (like 3 p orbitals). To represent a quadrupole can't you visualize its component with d like orbitals (xy, xz, yz, x^2-y^2, 2z^2-x^2-y^2) ? An other way to represent a tensor, is to visualize the associated ellipsod (the three principal axis correspond to the 3 eigenvectors, and their lengths are proportional to the corresponding eigenvalues). Hope this helps. ...Xav Pr. Xavier Assfeld Xavier.Assfeld[#]cbt.uhp-nancy.fr Chimie et Biochimie thoriques T: (33) 3 83 68 43 82 Facult des Sciences F: (33) 3 83 68 43 71 54506 Vandoeuvre, France http://www.cbt.uhp-nancy.fr From owner-chemistry@ccl.net Mon Feb 13 07:42:01 2006 From: "Anastasios Papadopoulos anastp%x%chem.auth.gr" To: CCL Subject: CCL:G: Spin Contam. & Energy in DFT Message-Id: <-30867-060213070056-9926-cRue/Spwt96EjQjN31wUyA*_*server.ccl.net> X-Original-From: Anastasios Papadopoulos Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-7 Date: Mon, 13 Feb 2006 14:00:37 +0200 MIME-Version: 1.0 Sent to CCL by: Anastasios Papadopoulos [anastp.,+,.chem.auth.gr] I have a problem with large spin contamination in my jobs. So, I wanted to ask if anyone knows whether in unrestricted DFT calculations (for open-shell systems) the energy after "SCF=Done" refers to the value before or after the annihilation of spin contamination. I have looked it in Gaussian's manual and in some other textbooks but couldn't find anything relevant. Please if anyone knows I would greatly appreciate a reliable answer. Thanks in advance fellows. From owner-chemistry@ccl.net Mon Feb 13 08:17:01 2006 From: "Pierre Archirel pierre.archirel/./lcp.u-psud.fr" To: CCL Subject: CCL: modredundant in G03 Message-Id: <-30868-060213061051-8200-hdmZkoUux/sNt3uqlXp7mw-*-server.ccl.net> X-Original-From: Pierre Archirel Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 13 Feb 2006 12:10:38 +0100 MIME-Version: 1.0 Sent to CCL by: Pierre Archirel [pierre.archirel(a)lcp.u-psud.fr] Dear collegue, Modredundant with cartesian coordinates is easy: these are my data for (Ag+)2 in water: the last line specifies that the bond between atoms 1 and 14 is frozen to 2,5 A. Best wishes, Pierre # b3lyp scf=(conver=6) pseudo=read gen 5d 7f opt=(loose,modredundant) Ag+ (H2O)4 dimer 2 1 47 0 0.179825 -1.366054 -0.096296 8 0 -1.620732 -1.896357 1.108624 1 0 -2.477324 -1.656045 0.675529 1 0 -1.674167 -2.851414 1.335826 8 0 -0.069039 3.442536 -0.824895 1 0 0.081861 4.114436 -0.123640 1 0 0.486427 3.753152 -1.573542 8 0 2.216205 0.456192 -0.898519 1 0 2.627385 -0.154785 -0.238214 1 0 2.275602 -0.011687 -1.759235 8 0 -3.712810 -0.736683 -0.079430 1 0 -4.502519 -0.612024 0.498134 1 0 -4.075916 -1.059179 -0.937267 47 0 0.155069 1.131396 -0.206446 8 0 1.207904 1.164738 2.090007 1 0 1.797258 1.939568 2.244921 1 0 0.511797 1.235605 2.783578 8 0 1.262570 -2.137088 -1.961913 1 0 1.745619 -2.982173 -1.812559 1 0 0.665914 -2.324641 -2.722606 8 0 -2.052013 1.398172 -0.085919 1 0 -2.699351 0.651172 -0.179814 1 0 -2.301159 2.060104 -0.765907 8 0 2.303175 -1.119296 1.241707 1 0 2.825814 -1.802924 1.716710 1 0 2.067702 -0.418369 1.892892 1 14 2.5 F __________________________________________________________ Pierre Archirel Groupe de Chimie Théorique Laboratoire de Chimie Physique Tel: 01 69 15 63 86 Bat 349 Fax: 01 69 15 61 88 91405 Orsay Cedex France pierre.archirel]~[lcp.u-psud.fr __________________________________________________________ From owner-chemistry@ccl.net Mon Feb 13 08:52:00 2006 From: "Anastasios Papadopoulos anastp-,-chem.auth.gr" To: CCL Subject: CCL:G: Basis set for Barium in Gaussian Message-Id: <-30869-060213074901-8734-UY7ZZXgMqAhxdQnCdcbmGg..server.ccl.net> X-Original-From: Anastasios Papadopoulos Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-7; format="flowed" Date: Mon, 13 Feb 2006 14:48:51 +0200 MIME-Version: 1.0 Sent to CCL by: Anastasios Papadopoulos [anastp%%chem.auth.gr] You could use "Ahlrichs Coulomb Fitting" basis set.I don't know if this basis set is better but you could try. You could ,also, visit the "www.emsl.pnl.gov/forms/basisform.html" if you want to see some appropriate basis sets for any atom. Your, Tasos G. Papadopoulos Quoting "Chunyi Sung juneyi1^yahoo.com.tw" : > Sent to CCL by: "Chunyi Sung" [juneyi1/./yahoo.com.tw] > Hi, > > I'm doing some calculations that involves barium, oxygen, > and aluminum atoms. I used to use LANL2DZ for all atoms the > above system, but I wonder if there will be a better best basis set > for barium than LANL2DZ. I've seen people calculating barium dihalides > using CRENBL or WB MEFIT instead of LANL2DZ in Gaussian, which I don't > know how to use. > (J. Phys. Chem. A 2002, 106, 1060; J. Phys. Chem. A 2000, 104, 1950) > It seems that they are not implemented in Gaussian. > I've also been thinking about adding some d polarizations functions > to some ECP. Can somebody give me some suggestions about what to use? > > > thanks > > > juneyi> > > From owner-chemistry@ccl.net Mon Feb 13 09:27:00 2006 From: "Jens Spanget-Larsen spanget|a|ruc.dk" To: CCL Subject: CCL:G: Question on TDDFT calculation from G98 Message-Id: <-30870-060213052107-8783-cIJXanajna8XTEPZRTYTjQ]-[server.ccl.net> X-Original-From: Jens Spanget-Larsen Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 13 Feb 2006 11:20:57 +0100 MIME-Version: 1.0 Sent to CCL by: Jens Spanget-Larsen [spanget() ruc.dk] Dear friends, the states produced by a TD-UDFT calculation are biorthonormal and the sum of the square of the coefficients is not equal to unity. In haste, Jens >--< ------------------------------------------------------ JENS SPANGET-LARSEN Office: +45 4674 2710 Department of Chemistry Fax: +45 4674 3011 Roskilde University (RUC) Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget/a\ruc.dk DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget ------------------------------------------------------ T. Daniel Crawford crawdad[a]exchange.vt.edu wrote: > Sent to CCL by: "T. Daniel Crawford" [crawdad{:}exchange.vt.edu] > The normalization is probably over spatial orbitals rather than spin > orbitals, and so the sum of the squares of the coefficients should give 1.0 > rather than 0.5. In addition, it is likely that G03 is printing only the > largest contributions, so you don't get a complete excitation vector with > which to compute the norm. Also, given that you have numerous "large" > coefficients, it would not be surprising to find that there are many > non-negligible contributions from coefficients not printed here. > > -Daniel > > > On 2/10/06 12:24 PM, "Deng, Jun jdeng]=[ppg.com" > wrote: > > >>Sent to CCL by: "Deng, Jun" [jdeng-*-ppg.com] >>Dear College: >> >>I am puzzled by the coefficient generated from TDDFT calculation. Here are >>two examples (both of them are triplet excitation of the closed shell system) >> >>Output from the First example: >>...... >> Excited State 1: Triplet-?Sym 2.3594 eV 525.49 nm f=0.0000 >> 49 -> 62 0.17572 >> 50 -> 58 0.13132 >> 52 -> 57 0.21082 >> 52 -> 58 -0.24690 >> 53 -> 57 0.60669 >> 54 -> 57 0.18554 >> 56 -> 57 0.39833 >> 56 -> 58 0.12071 >>....... >> >>Output from the second example: >>.... >> Excited State 1: Triplet-?Sym 2.8110 eV 441.06 nm f=0.0000 >> 150 ->162 -0.11979 >> 151 ->163 0.11359 >> 152 ->162 0.11210 >> 153 ->163 -0.10921 >> 154 ->155 0.59243 >> 154 ->161 -0.20965 >>....... >> >>If we calculate the sum of the square of the coefficient, the first one gives >>0.73 and second one gives 0.45. Generally, I though this number should be >>less than 0.5 because the excitation for the closed shell only calculates >>alpha spin and only absolute coefficient larger than 0.1 is listed. How do I >>explain the result from the first example then?? >> >>Thanks for your help!! >> >>Jun Deng >>PPG> >> >> > > From owner-chemistry@ccl.net Mon Feb 13 10:02:01 2006 From: "CCL CCL computationalchemist(_)gmail.com" To: CCL Subject: CCL: Lanthanide parameters Message-Id: <-30871-060213052651-14069-yglsWpol044Hqvb4SsgMYA!A!server.ccl.net> X-Original-From: CCL CCL Content-Type: multipart/alternative; boundary="----=_Part_9217_25785614.1139824850730" Date: Mon, 13 Feb 2006 10:00:50 +0000 MIME-Version: 1.0 Sent to CCL by: CCL CCL [computationalchemist:gmail.com] ------=_Part_9217_25785614.1139824850730 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Dear CCLers, Could anyone help me by giving the some of the lanthanide compounds molecular strucuture and the parameters like bond length, bond angle for various lanthanide and actinide compounds like laf3,la203,las,ceo2,ce203, etc. Any pointers or papers will be greatly helpful. regards, sanjay ------=_Part_9217_25785614.1139824850730 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline
Dear CCLers,
Could anyone help me by giving the some of the lanthanide compounds mo= lecular strucuture and the parameters like bond length, bond angle for vari= ous lanthanide and actinide compounds like laf3,la203,las,ceo2,ce203, etc.
Any pointers or papers will be greatly helpful.
regards,
sanjay
 
------=_Part_9217_25785614.1139824850730-- From owner-chemistry@ccl.net Mon Feb 13 10:36:01 2006 From: "Jerome PANSANEL j.pansanel[A]pansanel.net" To: CCL Subject: CCL: cif <-> pdb conversion Message-Id: <-30872-060213083909-9102-Z8Hk8ojMLfxIoIsBQvidxA(~)server.ccl.net> X-Original-From: Jerome PANSANEL Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Mon, 13 Feb 2006 13:35:10 +0100 MIME-Version: 1.0 Sent to CCL by: Jerome PANSANEL [j.pansanel{:}pansanel.net] Hi, If your CIF file contains a set of data describe by the Macromolecular CIF dictionnary (http://www.iucr.org/iucr-top/cif/mm/index.html), you can use a tool destributed by the PDB, CIFTr: http://sw-tools.pdb.org/apps/CIFTr/index.html This tool work fine with different Unix and MacOS X. Look on this page for further reading on this topic: http://www.iucr.org/iucr-top/cif/software/cif2pdb/DISCUSS.cif2pdb.html Best regards, Jerome Pansanel Le Lundi 13 Février 2006 11:24, Silviu Zilberman silviu : Princeton.EDU a écrit : > Sent to CCL by: Silviu Zilberman [silviu|Princeton.EDU] > Hi, > > I've been struggling  with converting a protein structure from CIF to > PDB format. Apparently, it's simple and there are programs around to do > the conversion (mol2mol, mercury). However, the resulting PDB file does > not contain information about the residues, all atoms are labeled as > HETATM and as such are not recognized as part of a particular residue. > This is important when trying to generate fancy graphics with molecular > viewers such as VMD. > > I have a few questions: > > 1. How one can tell, from looking at the CIF file, if it contains > residue information. > 2. Is there a utility that converts CIF to PDB that preserves residue > information. > 3. Is there a program that will take a PDB file and modify it to assign > residue label for atoms. > > Thanks, Silviu. From owner-chemistry@ccl.net Mon Feb 13 11:13:01 2006 From: "Anselm.Horn|*|chemie.uni-erlangen.de" To: CCL Subject: CCL: Visualization of quadrupole moments Message-Id: <-30873-060213110416-14838-ZYTHldgG3BcBP2czlrZ18Q#server.ccl.net> X-Original-From: Anselm.Horn]=[chemie.uni-erlangen.de Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Mon, 13 Feb 2006 16:01:12 +0100 (CET) MIME-Version: 1.0 Sent to CCL by: Anselm.Horn]^[chemie.uni-erlangen.de Hi Xav, thanks for your suggestions! > To represent a quadrupole can't you visualize its component with d like > orbitals (xy, xz, yz, x^2-y^2, 2z^2-x^2-y^2) ? That's an interesting idea. > An other way to represent a tensor, is to visualize the associated > ellipsod (the three principal axis correspond to the 3 eigenvectors, and > their lengths are proportional to the corresponding eigenvalues). Yes, I thought of that, but things get complicated because one might obtain negative eigenvalues; thus, a simple elipsoid would hide the phase. Nevertheless, thanks for your ideas. All the best, Anselm From owner-chemistry@ccl.net Mon Feb 13 11:48:00 2006 From: "Nuno A.G. Bandeira nuno.bandeira .. ist.utl.pt" To: CCL Subject: CCL: Lanthanide parameters Message-Id: <-30874-060213114231-609-q9T5DuWlKz+n4+JMrthcYg{:}server.ccl.net> X-Original-From: "Nuno A.G. Bandeira" Sent to CCL by: "Nuno A.G. Bandeira" [nuno.bandeira,,ist.utl.pt] CCL CCL computationalchemist(_)gmail.com wrote: > Dear CCLers, > Could anyone help me by giving the some of the lanthanide compounds > molecular strucuture and the parameters like bond length, bond angle for > various lanthanide and actinide compounds like laf3,la203,las,ceo2,ce203, > etc. > Any pointers or papers will be greatly helpful. > regards, > sanjay Our group has a subscription to the inorganic chemistry structural database from Karlsruhe. I can give you these crystal structures if they've been published. 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 Mon Feb 13 13:07:00 2006 From: "Martin Kaupp kaupp _ mail.uni-wuerzburg.de" To: CCL Subject: CCL:G: Basis set for Barium in Gaussian Message-Id: <-30875-060213112112-22489-PnHudjvLtEoO+fIN01M+Cw]~[server.ccl.net> X-Original-From: Martin Kaupp Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 13 Feb 2006 16:15:50 +0100 (CET) MIME-Version: 1.0 Sent to CCL by: Martin Kaupp [kaupp+*+mail.uni-wuerzburg.de] When you use the "SDD" keyword in Gaussian, you will get a "Stuttgart-Dresden" effective-core potential. You will get the small-core ECP for barium in this case, which you indicated as "MEFIT WB". The basis set is 3s3s2d1f, which is reasonable, although a somewhat more flexible contraction (as used in the original papers) is preferable for accurate calculations. It is likely that LANL2DZ for Barium uses an insufficent d-basis (Ba behaves almost like a transition metal and thus needs an extended d-basis with large exponents). Alternatively, I suggest to have a look at the PNL Gaussian basis set library (http://www.emsl.pnl.gov/forms/basisform.html), where you can find all kinds of useful basis sets (as well as ECPs and valence basis sets), including the ones you mentioned. YOu would then have to use the "general basis set" format in Gaussian to input these basis sets. Hope this helps. Regards, Martin Kaupp P.S.: BTW, the SDD Ba ECP and basis are from one of my earliest papers, in JCP 1991, 94, 1360 (there was a printing error in some s-coefficients, which have fortunately been corrected in all data bases and in Gaussian). ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Prof. Dr. Martin Kaupp Institut für Anorganische Chemie Universität Würzburg Am Hubland D-97074 Würzburg Germany e-mail: kaupp,mail.uni-wuerzburg.de, Tel.: +49 (0)931/888-5281, Fax: +49 (0)931/888-7135 or +49 (0)931/888-4622 http://www-anorganik.chemie.uni-wuerzburg.de/kaupp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > Sent to CCL by: Anastasios Papadopoulos [anastp%%chem.auth.gr] > You could use "Ahlrichs Coulomb Fitting" basis set.I don't know if this basis > set is better but you could try. > You could ,also, visit the "www.emsl.pnl.gov/forms/basisform.html" if you want > to see some appropriate basis sets for any atom. > Your, > Tasos G. Papadopoulos > > > Quoting "Chunyi Sung juneyi1^yahoo.com.tw" : > > > Sent to CCL by: "Chunyi Sung" [juneyi1/./yahoo.com.tw] > > Hi, > > > > I'm doing some calculations that involves barium, oxygen, > > and aluminum atoms. I used to use LANL2DZ for all atoms the > > above system, but I wonder if there will be a better best basis set > > for barium than LANL2DZ. I've seen people calculating barium dihalides > > using CRENBL or WB MEFIT instead of LANL2DZ in Gaussian, which I don't > > know how to use. > > (J. Phys. Chem. A 2002, 106, 1060; J. Phys. Chem. A 2000, 104, 1950) > > It seems that they are not implemented in Gaussian. > > I've also been thinking about adding some d polarizations functions > > to some ECP. Can somebody give me some suggestions about what to use? > > > > > > thanks > > > > > > juneyi> From owner-chemistry@ccl.net Mon Feb 13 13:42:01 2006 From: "Deng, Jun jdeng_-_ppg.com" To: CCL Subject: CCL:G: Question on TDDFT calculation from G98 Message-Id: <-30876-060213113424-28682-GDTdd0/dUA6SHAn0iupE/Q^^server.ccl.net> X-Original-From: "Deng, Jun" content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="US-ASCII" Date: Mon, 13 Feb 2006 11:34:17 -0500 MIME-Version: 1.0 Sent to CCL by: "Deng, Jun" [jdeng~!~ppg.com] Dear Jens and Daniel: Thanks for your input. Do you have any theory or book to prove your opinion? I used TDDFT instead of TD-UDFT in my calculation for both singlet and triplet excited state (using td=(50-50) commend) and I do not think G98 will do a separate calculation for a singlet with TDDFT and triplet with TD-UDFT. Thanks, Jun -----Original Message----- > From: owner-chemistry!=!ccl.net [mailto:owner-chemistry!=!ccl.net] Sent: Monday, February 13, 2006 9:52 AM To: Deng, Jun Subject: CCL:G: Question on TDDFT calculation from G98 Sent to CCL by: Jens Spanget-Larsen [spanget() ruc.dk] Dear friends, the states produced by a TD-UDFT calculation are biorthonormal and the sum of the square of the coefficients is not equal to unity. In haste, Jens >--< ------------------------------------------------------ JENS SPANGET-LARSEN Office: +45 4674 2710 Department of Chemistry Fax: +45 4674 3011 Roskilde University (RUC) Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget]_[ruc.dk DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget ------------------------------------------------------ T. Daniel Crawford crawdad[a]exchange.vt.edu wrote: > Sent to CCL by: "T. Daniel Crawford" [crawdad{:}exchange.vt.edu] > The normalization is probably over spatial orbitals rather than spin > orbitals, and so the sum of the squares of the coefficients should give 1.0 > rather than 0.5. In addition, it is likely that G03 is printing only the > largest contributions, so you don't get a complete excitation vector with > which to compute the norm. Also, given that you have numerous "large" > coefficients, it would not be surprising to find that there are many > non-negligible contributions from coefficients not printed here. > > -Daniel > > > On 2/10/06 12:24 PM, "Deng, Jun jdeng]=[ppg.com" > wrote: > > >>Sent to CCL by: "Deng, Jun" [jdeng-*-ppg.com] >>Dear College: >> >>I am puzzled by the coefficient generated from TDDFT calculation. Here are >>two examples (both of them are triplet excitation of the closed shell system) >> >>Output from the First example: >>...... >> Excited State 1: Triplet-?Sym 2.3594 eV 525.49 nm f=0.0000 >> 49 -> 62 0.17572 >> 50 -> 58 0.13132 >> 52 -> 57 0.21082 >> 52 -> 58 -0.24690 >> 53 -> 57 0.60669 >> 54 -> 57 0.18554 >> 56 -> 57 0.39833 >> 56 -> 58 0.12071 >>....... >> >>Output from the second example: >>.... >> Excited State 1: Triplet-?Sym 2.8110 eV 441.06 nm f=0.0000 >> 150 ->162 -0.11979 >> 151 ->163 0.11359 >> 152 ->162 0.11210 >> 153 ->163 -0.10921 >> 154 ->155 0.59243 >> 154 ->161 -0.20965 >>....... >> >>If we calculate the sum of the square of the coefficient, the first one gives >>0.73 and second one gives 0.45. Generally, I though this number should be >>less than 0.5 because the excitation for the closed shell only calculates >>alpha spin and only absolute coefficient larger than 0.1 is listed. How do I >>explain the result from the first example then?? >> >>Thanks for your help!! >> >>Jun Deng >>PPGhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Mon Feb 13 14:17:02 2006 From: "Aurora E Clark auclark*|*wsu.edu" To: CCL Subject: CCL: Franck-Condon Factors Message-Id: <-30877-060213123831-1113-3kdgZWOeiMAJ+iavF1t5mw||server.ccl.net> X-Original-From: "Aurora E Clark" Sent to CCL by: "Aurora E Clark" [auclark---wsu.edu] Dear CCL'ers; I am interested in calculating FC factors between a ground and excited state. I know that there are several ways to do this (DALTON, etc.) However, I am interested in more than just the 0->0 FC factor that it seems like the common methods determine. Does anyone know of a program that calculates the FC factors for the 0->0, 0->1, 0->2, etc transitions that you would typically see in a vibronic progression in an abs. spectra? Thank you very much for any input you may have; Aurora From owner-chemistry@ccl.net Mon Feb 13 16:42:01 2006 From: "Mariusz Radon mariusz.radon++gmail.com" To: CCL Subject: CCL: PCM in MOLCAS 5.4 Message-Id: <-30878-060213163449-25156-Gf932Oxxv/lQaTgr9uK80A]-[server.ccl.net> X-Original-From: Mariusz Radon Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 13 Feb 2006 21:55:59 +0100 MIME-Version: 1.0 Sent to CCL by: Mariusz Radon [mariusz.radon|gmail.com] Dear All, Does anyone know why PCM option has been removed from MOLCAS 5.4, as authors wrote "for technical reasons"? Was the implementation buggy? I can see that source code contains the implementation (probably complete), but terminating function is called before anything is actually computed, just after writing a message saying that PCM has been removed. I've commented out these lines and both RASSCF and CASPT2 seem to be working fine with PCM input. Anyway, I am not sure if results obtained may be trusted. Have anyone tried PCM in MOLCAS 5.4 or know anything about possible bugs or wrong results? Why PCM part of code was protected in this way? Thanks a lot in advance, Best wishes, Mariusz -- Mariusz Rado\'n e-mail: mradon/at/chemia.uj.edu.pl e-mail & im: mariusz.radon/at/gmail.com From owner-chemistry@ccl.net Mon Feb 13 19:05:00 2006 From: "Jim Phillips jim__ks.uiuc.edu" To: CCL Subject: CCL: Free Cluster-Building Workshops March 16-17 & April 20-21, 2006 Message-Id: <-30879-060213190044-28492-JPYcouHcfoDsO0iPV6jDKg^^^server.ccl.net> X-Original-From: Jim Phillips Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed Date: Mon, 13 Feb 2006 17:22:15 -0600 (CST) MIME-Version: 1.0 Sent to CCL by: Jim Phillips [jim=-=ks.uiuc.edu] http://www.ks.uiuc.edu/Training/Workshop/Cluster2006/ In March and April, the Theoretical and Computational Biophysics Group will host a pair of free workshops dedicated to teaching users and system administrators how to specify, design, build, and run a high- performance Linux PC cluster for scientific computing. Starting with a discussion of clustering basics, participants will actually build their own cluster and get to test out their own applications. This workshop is aimed at systems administrators that want a greater understanding of cluster technologies, as well as those end-users that want to better understand the systems that they work on for their day-to-day work. A basic understanding of system administration techniques is assumed; basic knowledge and understanding of Unix systems is recommended, but not required. Enrollment is limited to 24 participants per session. More details, including the scheduled program and copies of the lectures and texts of the hands-on tutorials, are available at the above web site. DEADLINES - applications must be received by the following dates; we will notify all applicants by the given notification date. Workshop Application Notification 3/16-17 2/28 3/10 4/20-21 3/27 3/31 - Tim Skirvin (tskirvin.:.ks.uiuc.edu) From owner-chemistry@ccl.net Mon Feb 13 19:39:00 2006 From: "RICHARD JILL WOOD rwoodphd~!~msn.com" To: CCL Subject: CCL:G: Question on TDDFT calculation from G98 Message-Id: <-30880-060213132457-21993-jj1+QAMqzniJEl7ZBl8r4w/./server.ccl.net> X-Original-From: "RICHARD JILL WOOD" Content-Type: text/plain; format=flowed Date: Mon, 13 Feb 2006 17:37:41 +0000 Mime-Version: 1.0 Sent to CCL by: "RICHARD JILL WOOD" [rwoodphd##msn.com] Oh, so they are good for biomolecules? :) Richard >From: "Jens Spanget-Larsen spanget|a|ruc.dk" >Reply-To: "CCL Subscribers" >To: "Wood, Richard L. " >Subject: CCL:G: Question on TDDFT calculation from G98 >Date: Mon, 13 Feb 2006 10:00:20 -0500 > >Sent to CCL by: Jens Spanget-Larsen [spanget() ruc.dk] >Dear friends, > >the states produced by a TD-UDFT calculation are biorthonormal and the >sum of the square of the coefficients is not equal to unity. > >In haste, Jens >--< > > ------------------------------------------------------ > JENS SPANGET-LARSEN Office: +45 4674 2710 > Department of Chemistry Fax: +45 4674 3011 > Roskilde University (RUC) Mobile: +45 2320 6246 > P.O.Box 260 E-Mail: spanget]_[ruc.dk > DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget > ------------------------------------------------------ > >T. Daniel Crawford crawdad[a]exchange.vt.edu wrote: > > > Sent to CCL by: "T. Daniel Crawford" [crawdad{:}exchange.vt.edu] > > The normalization is probably over spatial orbitals rather than spin > > orbitals, and so the sum of the squares of the coefficients should give >1.0 > > rather than 0.5. In addition, it is likely that G03 is printing only >the > > largest contributions, so you don't get a complete excitation vector >with > > which to compute the norm. Also, given that you have numerous "large" > > coefficients, it would not be surprising to find that there are many > > non-negligible contributions from coefficients not printed here. > > > > -Daniel > > > > > > On 2/10/06 12:24 PM, "Deng, Jun jdeng]=[ppg.com" > > > wrote: > > > > > >>Sent to CCL by: "Deng, Jun" [jdeng-*-ppg.com] > >>Dear College: > >> > >>I am puzzled by the coefficient generated from TDDFT calculation. Here >are > >>two examples (both of them are triplet excitation of the closed shell >system) > >> > >>Output from the First example: > >>...... > >> Excited State 1: Triplet-?Sym 2.3594 eV 525.49 nm f=0.0000 > >> 49 -> 62 0.17572 > >> 50 -> 58 0.13132 > >> 52 -> 57 0.21082 > >> 52 -> 58 -0.24690 > >> 53 -> 57 0.60669 > >> 54 -> 57 0.18554 > >> 56 -> 57 0.39833 > >> 56 -> 58 0.12071 > >>....... > >> > >>Output from the second example: > >>.... > >> Excited State 1: Triplet-?Sym 2.8110 eV 441.06 nm f=0.0000 > >> 150 ->162 -0.11979 > >> 151 ->163 0.11359 > >> 152 ->162 0.11210 > >> 153 ->163 -0.10921 > >> 154 ->155 0.59243 > >> 154 ->161 -0.20965 > >>....... > >> > >>If we calculate the sum of the square of the coefficient, the first one >gives > >>0.73 and second one gives 0.45. Generally, I though this number should >be > >>less than 0.5 because the excitation for the closed shell only >calculates > >>alpha spin and only absolute coefficient larger than 0.1 is listed. How >do I > >>explain the result from the first example then?? > >> > >>Thanks for your help!! > >> > >>Jun Deng > >>PPG> > > _________________________________________________________________ Express yourself instantly with MSN Messenger! Download today - it's FREE! http://messenger.msn.click-url.com/go/onm00200471ave/direct/01/ From owner-chemistry@ccl.net Mon Feb 13 20:14:00 2006 From: "John McKelvey jmmckel]*[attglobal.net" To: CCL Subject: CCL: Franck-Condon Factors Message-Id: <-30881-060213155317-17648-TEXtMUhB7lpQDeisQ9yW0A- -server.ccl.net> X-Original-From: John McKelvey Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 13 Feb 2006 15:48:18 -0500 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel-*-attglobal.net] Dear Aurora, Could I suggest that you contact Marc Dierksen in Stefan Grimme's group at dierksen ~ uni-muenster.de ? Tell him to blame it on me.. Best regards, John McKelvey Aurora E Clark auclark*|*wsu.edu wrote: >Sent to CCL by: "Aurora E Clark" [auclark---wsu.edu] >Dear CCL'ers; > >I am interested in calculating FC factors between a ground and excited state. I know that there are several ways to do this (DALTON, etc.) However, I am interested in more than just the 0->0 FC factor that it seems like the common methods determine. Does anyone know of a program that calculates the FC factors for the 0->0, 0->1, 0->2, etc transitions that you would typically see in a vibronic progression in an abs. spectra? > >Thank you very much for any input you may have; >Aurora> > > > > > > From owner-chemistry@ccl.net Mon Feb 13 20:49:00 2006 From: "Robert J. Harrison harrisonrj%%ornl.gov" To: CCL Subject: CCL: March 17-21 2006 Quantitative Quantum Chemistry Message-Id: <-30882-060213171541-13533-OjX3q0MdmCA5hyvQBk7nPw*|*server.ccl.net> X-Original-From: "Robert J. Harrison" Sent to CCL by: "Robert J. Harrison" [harrisonrj===ornl.gov] On behalf of the organizing committee, I would like to draw everyone's attention to the international symposium "Quantitative Quantum Chemistry" in honor of Dr. Thom Dunning, to be held this March 17-20, 2006, in Santa Fe. All talks are by invitation only, but there is an open poster session on the second evening. A preliminary list of speakers is posted on the web site which includes information about the conference site, schedule and registration. If you wish to attend, please register online as soon as possible and please also note that the block of rooms reserved at the lodge expires Feb. 17. http://www.csm.ornl.gov/workshops/quant_chem/index.html Please direct questions to Sherry Hempfling at hempflingce\a/ornl.gov. Sincerely, Robert J. Harrison (UT/ORNL Joint Faculty) PO Box 2008 MS6367, Oak Ridge TN 37831 Tel: (865) 241-3937 (forwards to mobile) Fax\a/ORNL: (865) 574-0680 Fax\a/UT: (865) 974 9332 Email: harrisonrj\a/ornl.gov From owner-chemistry@ccl.net Mon Feb 13 21:24:00 2006 From: "Don Steiger sd00_2002 .. yahoo.com" To: CCL Subject: CCL: Trace of the Quadrupole Message-Id: <-30883-060213204111-1858-QUMMMr75MM7wzm02Pim1ig*|*server.ccl.net> X-Original-From: "Don Steiger" Sent to CCL by: "Don Steiger" [sd00_2002..*|*..yahoo.com] Quadrupole moments are generally defined in such a way as to make them traceless. Multipole expansions can easily be done in such a way that the trace of the quadrupole is non-zero. I was wondering if there are specific reasons why chemist use the traceless form.