From owner-chemistry@ccl.net Mon Dec 4 00:32:01 2006 From: "Sengen Sun sengensun::yahoo.com" To: CCL Subject: CCL: A philosophical question for CCL'ers Message-Id: <-33163-061204001744-11315-+DaUbu0hRhIbMC+bKOHl2g###server.ccl.net> X-Original-From: Sengen Sun Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Sun, 3 Dec 2006 21:17:30 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Sengen Sun [sengensun]*[yahoo.com] N. Sukumar explained very well about the AIM approach in his two posts. But Eric Scerri's questions remain un-addressed. I also noticed similar disagreements in the literature. > Based on my understanding (maybe misunderstanding?), I would say there is no such a quantum theory that attempts to predict observable properties of a coupound based on observable properties of atoms in the molecule. That is, we are not trying to predict the flammable property of H2O from the flammable property of hydrogen atom. > Actually we even do not predict photoelectron spectrum of a compound from the photoelectronic spectra of the individual atoms. This is very hard to explain as this could be a sentence of dualistic meanings to some people. > The ab initio philosophy is to solve Schroedinger equation in order to predict the photoelectron spectrum of a compound, which is decided by physical laws. Suppose we could solve this equation accurately, we then could not see any DIRECT connection of the photoelectron spectrum to those of individual atoms. The only underlying connection is the governing physical laws. The thermodynamic properties of different thermodynamic states must be independently evaluated by applying the physcial laws from the zero point (ab intio), and do not have other direct connections, no matter how the properties look the similar or close. > All the issues arise in the mathematical treatments that require approximation and simplification, and arise from our liguistic presentations of the treatments..... > Welcome any comments. > Thanks. > Sengen > > > ---------------------------- N. Sukumar wrote: ==============Original message text=============== On Fri, 01 Dec 2006 22:33:12 EST "Eric Scerri scerri**chem.ucla.edu" wrote: Sent to CCL by: Eric Scerri [scerri-$-chem.ucla.edu] Thanks for your posting but I have no idea of what you are getting at and how it might relate to the questions I asked! eric scerri ===========End of original message text=========== Eric, Sorry, I was perhaps too terse; let me explain... the properties of O2 and H2 are only marginally related to that of H2O because of the different bonding environments. But O in C2H5OH is very close to O in CH3OH; so if you know the properties of the atomtype O in some alcohol, you can to a good approximation obtain the properties of O in some other alcohol. We say the atomtypes of O in alcohols are very nearly the same, but different from the phenolic O atomtypes and VERY different from the nitro O atomtypes or that in O=O. Deriving the properties of water or ethanol knowing the properties of O=O or that of NaCl knowing those of Na and Cl2 is very difficult. In principle this should be possible from ab initio quantum mechanics, but as you have argued elsewhere, it questionable whether this program can be accomplished truly ab initio to any desired accuracy. What I am saying instead is that knowing the properties of the atom types alcohol O, methyl H and methylene H, one can get those of any homologous series alcohol to a good accuracy. If the atoms are virial fragments, as defined by Bader, the properties of the atoms can simply be summed up to give the properties of any molecule containing those atom types. This is the basis of QSAR/QSPR, as implemented in our Transferable Atom Equivalent recombination approach in the RECON algorithm: http://www.chem.rpi.edu/chemweb/recondoc/ http://reccr.chem.rpi.edu/ I hope this helps clarify my earlier statements somewhat, without relapsing too much into advertisement mode! You asked "to what extent can the resulting properties of compounds be predicted ab initio from current physical theory from a knowledge of the properties of the contributing elements?" My answer is that the properties of compounds can be predicted (to good approximation) from those of the CONSTITUENT ATOM TYPES. I think it is an important distiction in practice, as well as philosophically. You have phrased your questions in reductionist terms, but I am pointedly refraining from falling into the reductionist trap by emphasizing that an atom type is the combination of the element AND its bonding environment! Best regards, Dr. N. Sukumar Rensselaer Exploratory Center for Cheminformatics Research Center for Biotechnology and Interdisciplinary Studies Rensselaer Polytechnic Institute ____________________________________________________________________________________ Cheap talk? Check out Yahoo! Messenger's low PC-to-Phone call rates. http://voice.yahoo.com From owner-chemistry@ccl.net Mon Dec 4 02:24:00 2006 From: "Daria Khvostichenko dkhvosti-x-uiuc.edu" To: CCL Subject: CCL: Diradicaloid Transition State Message-Id: <-33164-061204022258-22255-x5iIhITaPHWx/apxg83acA^^server.ccl.net> X-Original-From: "Daria Khvostichenko" Date: Mon, 4 Dec 2006 02:22:57 -0500 Sent to CCL by: "Daria Khvostichenko" [dkhvosti%%uiuc.edu] Maybe this will help: using guess=(mix,always) along with Ub3lyp in the route section. It worked for me in optimization of rotational TS of ethylene (rotation about the double bond). It's a purely technical thing: the TS with unrestricted WF was never found when that option was not specified. Instead, a TS with restricted WF was found, and it looked rather awkward. Daria From owner-chemistry@ccl.net Mon Dec 4 04:04:01 2006 From: "Noko Phala nokophala ~~ aim.com" To: CCL Subject: CCL: A philosophical question for CCL'ers Message-Id: <-33165-061204034501-1271-vL31YAvN8dGXH07XH4ohFg:_:server.ccl.net> X-Original-From: "Noko Phala" Content-Language: i-default Content-Type: multipart/alternative; boundary="EPOC32-dx2SGY,kJZwMW++rlPB3tn28t2WxsKRxNtWR4Gz1fjbxb'YH" Date: Mon, 4 Dec 2006 10:08:35 +0200 MIME-Version: 1.0 Sent to CCL by: "Noko Phala" [nokophala_+_aim.com] --EPOC32-dx2SGY,kJZwMW++rlPB3tn28t2WxsKRxNtWR4Gz1fjbxb'YH Content-Type: text/plain; charset=UTF-8 Content-Disposition: inline Content-Transfer-Encoding: quoted-printable I think mathematicaly a relationship between atomic and molecular properties= should NOT exist,because the new molecular system is calculated fresh from=20= start.the calculation only sees more particles than when constituents are co= nsidered separately.We often compare the two systems to see how an atom has=20= changed upon interaction with other atoms,and assume that those changes are=20= responsible for the properties of the new system.causality is not necessaril= y implied.if the atomic structure of an atom were unchanged in a molecule,we= could get somewhere but since it changes,the issues becomes conceptually di= fficult.for example,when two smaller molecules link up to form a larger one,= it is 'easier' to predict property of the new biger molecule because the fr= agment structures typically dont change much.. havin said that i also always seek or talk about those mathematicaly forbide= n relationships. Noko Phala, Anglo Research=20 _____ Original message _____ Subject: CCL: A philosophical question for CCL'ers Author: "Sengen Sun sengensun::yahoo.com" Date: 04th December 2006 7:45:51=20 Sent to CCL by: Sengen Sun [sengensun]*[yahoo.com] N. Sukumar explained very well about the AIM approach in his two posts. But Eric Scerri's questions remain un-addressed. I also noticed similar disagreements in the literature.=20 > Based on my understanding (maybe misunderstanding?), I would say there is no such a quantum theory that attempts to predict observable properties of a coupound based on observable properties of atoms in the molecule. That is, we are not trying to predict the flammable property of H2O from the flammable property of hydrogen atom.=20 > Actually we even do not predict photoelectron spectrum of a compound from the photoelectronic spectra of the individual atoms. This is very hard to explain as this could be a sentence of dualistic meanings to some people.=20 > The ab initio philosophy is to solve Schroedinger equation in order to predict the photoelectron spectrum of a compound, which is decided by physical laws. Suppose we could solve this equation accurately, we then could not see any DIRECT connection of the photoelectron spectrum to those of individual atoms. The only underlying connection is the governing physical laws. The thermodynamic properties of different thermodynamic states must be independently evaluated by applying the physcial laws from the zero point (ab intio), and do not have other direct connections, no matter how the properties look the similar or close. > All the issues arise in the mathematical treatments that require approximation and simplification, and arise from our liguistic presentations of the treatments..... > Welcome any comments. > Thanks. > Sengen > > > ---------------------------- N. Sukumar wrote: =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DOriginal message text=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D On Fri, 01 Dec 2006 22:33:12 EST "Eric Scerri scerri**chem.ucla.edu" wrote: Sent to CCL by: Eric Scerri [scerri-$-chem.ucla.edu] Thanks for your posting but I have no idea of what you are getting at and how it might relate to the questions I asked! eric scerri =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DEnd of original message text=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D Eric, Sorry, I was perhaps too terse; let me explain... the properties of O2 and H2 are only marginally related to that of H2O because of the different bonding environments. But O in C2H5OH is very close to O in CH3OH; so if you know the properties of the atomtype O in some alcohol, you can to a good approximation obtain the properties of O in some other alcohol. We say the atomtypes of O in alcohols are very nearly the same, but different from the phenolic O atomtypes and VERY different from the nitro O atomtypes or that in O=3DO. Deriving the properties of water or ethanol knowing the properties of O=3DO or that of NaCl knowing those of Na and Cl2 is very difficult. In principle this should be possible from ab initio quantum mechanics, but as you have argued elsewhere, it questionable whether this program can be accomplished truly ab initio to any desired accuracy. What I am saying instead is that knowing the properties of the atom types alcohol O, methyl H and methylene H, one can get those of any homologous series alcohol to a good accuracy. If the atoms are virial fragments, as defined by Bader, the properties of the atoms can simply be summed up to give the properties of any molecule containing those atom types. This is the basis of QSAR/QSPR, as implemented in our Transferable Atom Equivalent recombination approach in the RECON algorithm: http://www.chem.rpi.edu/chemweb/recondoc/ http://reccr.chem.rpi.edu/ I hope this helps clarify my earlier statements somewhat, without relapsing too much into advertisement mode! You asked "to what extent can the resulting properties of compounds be predicted ab initio from current physical theory from a knowledge of the properties of the contributing elements?" My answer is that the properties of compounds can be predicted (to good approximation) from those of the CONSTITUENT ATOM TYPES. I think it is an important distiction in practice, as well as philosophically. You have phrased your questions in reductionist terms, but I am pointedly refraining from falling into the reductionist trap by emphasizing that an atom type is the combination of the element AND its bonding environment! Best regards, Dr. N. Sukumar Rensselaer Exploratory Center for Cheminformatics Research Center for Biotechnology and Interdisciplinary Studies Rensselaer Polytechnic Institute =20 =20 ____________________________________________________________________________= ________ Cheap talk? Check out Yahoo! 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--EPOC32-dx2SGY,kJZwMW++rlPB3tn28t2WxsKRxNtWR4Gz1fjbxb'YH-- From owner-chemistry@ccl.net Mon Dec 4 09:02:01 2006 From: "carlito jr. ponseca sagespres2002- -yahoo.com" To: CCL Subject: CCL: PCGAMESS inquiry... Message-Id: <-33166-061203201634-18845-nahKVnt8BIuUngbHtCQGCQ=server.ccl.net> X-Original-From: "carlito jr. ponseca" Content-Type: multipart/alternative; boundary="0-2132798672-1165194989=:47867" Date: Sun, 3 Dec 2006 17:16:29 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: "carlito jr. ponseca" [sagespres2002=yahoo.com] --0-2132798672-1165194989=:47867 Content-Type: text/plain; charset=iso-2022-jp Dear PC GAMESS users, I have used PC GAMESS in calculating the IR spectrum of a hydrogen bonded system.$B!!(BHowever, after the computation, bonds were created between molecules in the system. This is strange because GAMESS should just be computing the frequency and should not create any bonds between the molecules. Is this correct? Thank you very much in advance. Sincerely, Carlito -------------------------------------------------------------- engr. carlito s. ponseca jr phd student department of functional molecular science school of physical sciences the graduate university for advanced studies [SOKENDAI] -------------------------------------------------------------- ____________________________________________________________________________________ Want to start your own business? Learn how on Yahoo! Small Business. http://smallbusiness.yahoo.com/r-index --0-2132798672-1165194989=:47867 Content-Type: text/html; charset=iso-2022-jp
Dear PC GAMESS users,
 
I have used PC GAMESS in calculating the IR spectrum of a hydrogen bonded system.$B!!(BHowever, after the computation, bonds were created between molecules in the system.  This is strange because GAMESS should just be computing the frequency and should not create any bonds between the molecules. Is this correct?
 
Thank you very much in advance.
 
Sincerely,
 
Carlito
 
 
--------------------------------------------------------------
engr. carlito s. ponseca jr
phd student
department of functional molecular science
school of physical sciences
the graduate university for advanced studies [SOKENDAI]
--------------------------------------------------------------

Want to start your own business? Learn how on Yahoo! Small Business. --0-2132798672-1165194989=:47867-- From owner-chemistry@ccl.net Mon Dec 4 11:11:01 2006 From: "Shobe, David David.Shobe%a%sud-chemie.com" To: CCL Subject: CCL: thanks (CCL - A philosophical question) Message-Id: <-33167-061204104559-7919-jlfBFmFyJ85HiT7ouiS2sw*server.ccl.net> X-Original-From: "Shobe, David" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Mon, 4 Dec 2006 16:45:38 +0100 MIME-Version: 1.0 Sent to CCL by: "Shobe, David" [David.Shobe**sud-chemie.com] Eric, I think the question you asked is whether some hypothetical person who knows all the properties of the elements but has learned nothing about compounds could predict the properties of the compounds. My answer is twofold. The properties of molecules and crystals are dependent on the type, number, and arrangement of the atoms that constitute it. By 'type' I mean which elements occur in the molecule or crystal, and by 'number' I mean how many atoms of each element occur in the molecule. For crystals such as NaCl, 'number' may be defined as the stoichimetric ratio 1:1. By 'arrangement'...this has something to do with the distribution of the atoms in space. Although this is difficult to define precisely what that means in a quantum system, I don't think this difficulty is insurmountable. 'Arrangement' is whatever distinguishes pairs of isomers such as acetaldehyde/oxirane (both C2H4O) and glucose/galactose (both C6H12O6). The input for any quantum chemical calculation is composed of the molecular specification (i.e., the type, number, and arrangement of the atoms) and commands specifying which approximations are to be made in the solution of the Schrodinger equation. Quantum chemical calculations have been successful enough that one can state with a high level of certainty that the type, number, and arrangement of atoms in a molecule or crystal are sufficient information to define the properties of that molecule or crystal. In this sense, one can predict the properties of the compound from the properties of the elements. On the other hand, if we go back to the hypothetical person who knows all about the elements and nothing about their compounds, I say we get a different answer. However intelligent he/she may be, the hypothetical person is not going to be able to mentally solve the Schrodinger equation for a given set of atoms and determine whether the compound is likely to form and what physical properties the compoudn (if it does form) should have. And if he/she has a machine that can do such calculations, and performs such calculations on various hypothetical molecules or crystals, then he/she is sure to find several surprises. Even with the calculations, the hypothetical person will be hard-pressed to come up with explanations for every result, and (this is important) will often be unable to predict the properties of molecules without performing the calculations. Of cousre Eric introduces additional complexity by asking not for simple physical properties such as density, but for the action of compounds in complex chemical systems such as flames and living tissue. But I think the answer is the same: in principle one could predict toxicity or quenching ability from a suitably complex set of calculations, but rationalizing the results of a calculation into a theory that can predict these properties without having to do the calculations may be impossible. --David Shobe Süd-Chemie, Inc. -----Original Message----- > From: owner-chemistry.:.ccl.net [mailto:owner-chemistry.:.ccl.net] Sent: Friday, December 01, 2006 10:36 PM To: Shobe, David Subject: CCL: thanks Sent to CCL by: Eric Scerri [scerri-$-chem.ucla.edu] --Apple-Mail-26--108785339 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed Thanks for your posting but I have no idea of what you are getting at and how it might relate to the questions I asked! eric scerri ------------------------------------------------------------------------ ------------------------------------------------ The Periodic Table: Its Story and Its Significance, by Eric Scerri, Oxford University Press, 2006. ------------------------------------------------------------------------ ------------------------------------------------ Dr. Eric Scerri, Department of Chemistry & Biochemistry, UCLA, Los Angeles, CA 90095-1569 E-mail scerri{=}chem.ucla.edu Tel: 310 206 7443 UCLA faculty web page: http://www.chem.ucla.edu/dept/Faculty/scerri/ Editor of Foundations of Chemistry, http://www.springer.com/sgw/cda/frontpage/0,11855,4-40399-70-35545882- detailsPage%253Djournal%257CmostViewedArticles%257CmostViewedArticles, 00.html International Society for the Philosophy of Chemistry, http://ispc.sas.upenn.edu/ --Apple-Mail-26--108785339 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=ISO-8859-1 Thanks for your posting but I = have no idea of what you are getting at and how it might relate to the = questions I asked!


eric scerri


-----------------------------= --------------------------------------------------------------------------= -----------------
Dr. Eric Scerri,
Department of = Chemistry & Biochemistry,
UCLA,
Los = Angeles,
CA 90095-1569

Te= l: 310 206 7443

UCLA faculty web page:=A0=A0=A0http://www.chem.ucl= a.edu/dept/Faculty/scerri/

Editor of = Foundations of Chemistry,

International Society for the = Philosophy of Chemistry,



< >/S= PAN>

= --Apple-Mail-26--108785339--http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis e-mail message may contain confidential and / or privileged information. If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message. Thank you. From owner-chemistry@ccl.net Mon Dec 4 15:12:00 2006 From: "N. Sukumar nagams^_^rpi.edu" To: CCL Subject: CCL: A philosophical question for CCL'ers Message-Id: <-33168-061204150049-3071-Kj239tQ4BfKkDbeDGxw9Pw-$-server.ccl.net> X-Original-From: "N. Sukumar" Content-Disposition: inline Content-Transfer-Encoding: binary Content-Type: text/plain Date: Mon, 04 Dec 2006 15:00:38 -0500 MIME-Version: 1.0 Sent to CCL by: "N. Sukumar" [nagams=-=rpi.edu] Response to comments by Noko Phalanokophala and David Shobe: Sent to CCL by: "Noko Phala" [nokophala_+_aim.com] > I think mathematicaly a relationship between atomic and molecular properties should NOT exist, because the new molecular system is calculated fresh from start.the calculation only sees more particles than when constituents are considered separately... While this is the way quantum chemistry computations are conventionally performed, the relevant mathematical relationship you refer to is Schwinger's action principle for open quantum systems [Bader, "Atoms in Molecules: A Quantum Theory" Clarendon, Oxford, 1990, chapter 8] > if the atomic structure of an atom were unchanged in a molecule,we could get somewhere but since it changes,the issues becomes conceptually difficult. These contributions (change in the number of particles and change in the potential) can, in principle, be separated in a Gibbs-Duhem-type equation: dE = [delE/delN]_{v}dN + int.[delE/delv(r)]_{rho}dv(r)dr [Parr & Yang, "Density-Functional Theory of Atoms and Molecules" Clarendon, Oxford, 1989, clapter 5] The recently developed variational particle number approach for rational compound design within density functional theory, might also be of interest in this regard: Lilienfeld, Lins and Rothlisberger, Phys. Rev. Lett. 95, 153002 (2005) Sent to CCL by: "Shobe, David" [David.Shobe**sud-chemie.com] > I think the question you asked is whether some hypothetical person who knows all the properties of the elements but has learned nothing about compounds could predict the properties of the compounds. In quantum mechanics there are two kinds of theorems: (1) exact theorems which are exactly true for the exact wavefunction, but which are not necessarily approximately true for approximate wavefunctions and (2) theorems which are approximately valid for approximate wavefunctions. While theorems of the first kind might be mathematically or philosophically interesting, they are of little use to the practicing computational chemist, as we donot know the exact wavefunction for any chemical system. For the most part we have, in quantum chemistry, a patchwork computational scheme -- complete with individually optimized basis set parameters and a whole cookbook of density functionals -- that passes for theory. Of course, we have, over the years, become remarkably effective at performing these computations. But if Eric's question is taken to mean, can we derive or compute molecular properties from first principles (atomic physics) without any free parameters (the way theoretical physicists might hope to derive the value of the fine structure constant), my answer in most cases would be no. I know Dirac wrote that all these pesky little problems of chemistry are completely solved and the difficulty lies only in their intractability to computation, but I don't care; that's a metaphysical/theological statement (akin to: all answers are in the holy book) or at best a theorem of the first kind. Dr. N. Sukumar Rensselaer Exploratory Center for Cheminformatics Research Center for Biotechnology and Interdisciplinary Studies Rensselaer Polytechnic Institute http://reccr.chem.rpi.edu/ From owner-chemistry@ccl.net Mon Dec 4 18:18:00 2006 From: "Jan Labanowski jasienku!=!gmail.com" To: CCL Subject: CCL: Call for Nominations for the Patterson-Crane Award Message-Id: <-33169-061204172450-9260-B9R6nsCuVzj2liH1g5PmyQ-*-server.ccl.net> X-Original-From: "Jan Labanowski" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 4 Dec 2006 16:29:29 -0500 MIME-Version: 1.0 Sent to CCL by: "Jan Labanowski" [jasienku ~ gmail.com] [Posting on request of CCL member] Call for Nominations for the Patterson-Crane Award The Dayton and Columbus Sections of the American Chemical Society seek applicants for the Patterson-Crane Award. The award consists of a $2,000 honorarium and a personalized commendation and will be presented in spring 2007 during an awards dinner in Columbus, Ohio. Travel expenses are included in the award. Nominees should demonstrate outstanding achievement in chemical information science. Contributions of international significance may relate to the design, development, production, or management of chemical information systems or services; electronic access to and retrieval of chemical information; critically evaluated data compilations; and information technology applications in chemistry or other significant chemical documentation. Nominations should discuss the nominee's contributions to the field as well as an evaluation of accomplishments. Supporting materials should include a biography and bibliography of publications and presentations. Seconding letters are required. Send materials to Theresa Huston, chair of the Patterson-Crane Award Committee, P.O. Box 3012, Columbus, OH 43210, or via e-mail to thuston|*|cas.org, by Jan. 31, 2007. For more informa From owner-chemistry@ccl.net Mon Dec 4 19:20:01 2006 From: "Jan Labanowski jasienku-.-gmail.com" To: CCL Subject: CCL: Correction: Nominations for the Patterson-Crane Award Message-Id: <-33170-061204184906-8562-qBz0ys9oMKOkHPBYessrUg^-^server.ccl.net> X-Original-From: "Jan Labanowski" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 4 Dec 2006 18:49:02 -0500 MIME-Version: 1.0 Sent to CCL by: "Jan Labanowski" [jasienku..gmail.com] [Sorry, I missed the important line in the previous message] Call for Nominations for the Patterson-Crane Award The Dayton and Columbus Sections of the American Chemical Society seek applicants for the Patterson-Crane Award. The award consists of a $2,000 honorarium and a personalized commendation and will be presented in spring 2007 during an awards dinner in Columbus, Ohio. Travel expenses are included in the award. Nominees should demonstrate outstanding achievement in chemical information science. Contributions of international significance may relate to the design, development, production, or management of chemical information systems or services; electronic access to and retrieval of chemical information; critically evaluated data compilations; and information technology applications in chemistry or other significant chemical documentation. Nominations should discuss the nominee's contributions to the field as well as an evaluation of accomplishments. Supporting materials should include a biography and bibliography of publications and presentations. Seconding letters are required. Send materials to Theresa Huston, chair of the Patterson-Crane Award Committee, P.O. Box 3012, Columbus, OH 43210, or via e-mail to thuston : cas.org, by Jan. 31, 2007. For more information, contact Huston at (614) 447-3600 ext. 3354. From owner-chemistry@ccl.net Mon Dec 4 23:38:00 2006 From: "Artie Chou artie(~)ucla.edu" To: CCL Subject: CCL: PCGAMESS inquiry... Message-Id: <-33171-061204232553-23171-ibKYqJuzNb2h97BwLoQa4g!A!server.ccl.net> X-Original-From: Artie Chou Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 04 Dec 2006 19:27:08 -0800 MIME-Version: 1.0 Sent to CCL by: Artie Chou [artie%ucla.edu] Hi Carlito You should check to see if the geometry changed or not; it shouldn't if you did runtyp=hessian. Then it is probably just a product of your visualization software. Artie carlito jr. ponseca sagespres2002- -yahoo.com wrote: >Sent to CCL by: "carlito jr. ponseca" [sagespres2002=yahoo.com] > >--0-2132798672-1165194989=:47867 >Content-Type: text/plain; charset=iso-2022-jp > >Dear PC GAMESS users, > >I have used PC GAMESS in calculating the IR spectrum of a hydrogen bonded system.$B!!(BHowever, after the computation, bonds were created between molecules in the system. This is strange because GAMESS should just be computing the frequency and should not create any bonds between the molecules. Is this correct? > >Thank you very much in advance. > >Sincerely, > >Carlito > > >-------------------------------------------------------------- >engr. carlito s. ponseca jr >phd student >department of functional molecular science >school of physical sciences >the graduate university for advanced studies [SOKENDAI] >-------------------------------------------------------------- > > > >____________________________________________________________________________________ >Want to start your own business? >Learn how on Yahoo! Small Business. >http://smallbusiness.yahoo.com/r-index >--0-2132798672-1165194989=:47867 >Content-Type: text/html; charset=iso-2022-jp > >
>
Dear PC GAMESS users,
>
 
>
I have used PC GAMESS in calculating the IR spectrum of a hydrogen bonded system.$B!!(BHowever, after the computation, bonds were created between molecules in the system.  This is strange because GAMESS should just be computing the frequency and should not create any bonds between the molecules. Is this correct?
>
 
>
Thank you very much in advance.
>
 
>
Sincerely,
>
 
>
Carlito
>
 
>
 
--------------------------------------------------------------
engr. carlito s. ponseca jr
phd student
department of functional molecular science
school of physical sciences
the graduate university for advanced studies [SOKENDAI]
-------------------------------------------------------------- >

> >
Want to start your own business? Learn how on Yahoo! Small Business. >--0-2132798672-1165194989=:47867--> > > > > > > >