From chemistry-request@ccl.net Wed Jul 21 06:25:59 2004 Received: from relay4.delfa.net (relay4.delfa.net [193.125.210.9]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i6LBPvsn004015 for ; Wed, 21 Jul 2004 06:25:58 -0500 X-Envelope-To: Received: from sycorax.delfa.net (relay4.delfa.net [193.125.210.9]) by sycorax.delfa.net (8.13.0/8.13.0/Sycorax.Delfa) with ESMTP id i6LBWVQe018157 for ; Wed, 21 Jul 2004 15:32:31 +0400 Received: (from uucp@localhost) by sycorax.delfa.net (8.13.0/8.12.9/Submit) with UUCP id i6LBWV6i018152 for chemistry|at|ccl.net; Wed, 21 Jul 2004 15:32:31 +0400 Received: from goblin ([192.168.5.1] helo=xenon.spb.ru ident=dima) by shadow with esmtp (Exim 3.35 #1 (Debian)) id 1BnF4f-0001Ae-00 for ; Wed, 21 Jul 2004 15:15:49 +0400 Message-ID: <40FE5064.9030808|at|xenon.spb.ru> Date: Wed, 21 Jul 2004 15:15:48 +0400 From: Dmitry Rozmanov User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.6) Gecko/20040528 Debian/1.6-7 X-Accept-Language: ru, en MIME-Version: 1.0 To: CCL Subject: Re: CCL:force constants of diatomics in GAUSSIAN-03 References: <40F5307B.1020909|at|xenon.spb.ru> <40FC1BDF.1010700|at|xenon.spb.ru> <40FD869D.4060002|at|xenon.spb.ru> In-Reply-To: Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=1.9 required=7.5 tests=LINES_OF_YELLING,MY_BAD_DOT autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi Per-Ola, This is about NO vibration. Using mutiplicity of 2 I can get the ground state of the system. I guess if this is an equlibrium state there is no problem with exitation and such. Check for yourself: This is what Gaussian says: Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SG Frequencies -- 2117.8243 Red. masses -- 14.8673 Frc consts -- 39.2882 IR Inten -- 86.4086 Atom AN X Y Z 1 7 0.00 0.00 0.75 2 8 0.00 0.00 -0.66 This is what GAMESS (US) says: ------------------------------------------------------------------------------- INTRINSIC VIBRATIONAL FREQUENCIES AND FORCE CONSTANTS FREQUENCIES AND FORCE CONSTANTS IN PARENTHESES SCALED BY 1.000 AND 1.000, RESP. ------------------------------------------------------------------------------- INTERNAL COORDINATE INTRINSIC FREQUENCIES (CM**-1) -------------------------------------------------- STR. 2 1 2117.8 (2117.8 ) -------------------------------------------------------------------- INTERNAL COORDINATE INTRINSIC FORCE CONSTANTS (HARTREES/BOHR**2) (MDYN/ANG) -------------------------------------------------------------------- STR. 2 1 1.2673 ( 1.2673) 19.731 ( 19.731) You see, the frequencies are perfectly the same and the units are the same. However, I was pointed to a document which describes some pecularities of how Gaussian treats the reduced masses. I saw it before and I cannot still get how the same value with definite units can be different with two ways of calculation anyway. Here is the link: http://www.gaussian.com/g_whitepap/vib.htm#SECTION00036000000000000000 If this is the case, then I guess this is just a wrong way of doing things and the force constants got by Gaussian are not correct at all. There is a definition of the thing and there is no two way of calculation. ---Dmitry. Per-Ola Norrby wrote: > Hi Dmitry > >> I do no agree here. In fact I can do the same calculation with GAMESS >> (US) easily and get the meaningful result with the same method >> (ROHF/6-31G): > > > OK, I think you have two problems. First, if GAMESS and G98 differ > that much, it's probably because you located two different states. Have > you compared the total energies of the molecules, and the orbital > output? I had a look in Jaguar, using C2v symmetry (I have to stay with > Abelian subgroups). In that notation, the 2a1 state is high in energy, > whereas the 2b1 and 2b2 states are degenerate. Watch out for this type > of situation! The final wavefunction is completely dependent on the > first guess, it's very possible that Gaussian and GAMESS locate > different states (you can modify it in Gaussian using the GUESS > keyword). And you can be quite sure that the 2b1 and 2b2 states will > not be correctly represented by a simple ROHF. > > I get my output as frequencies. For the 2a1 state (the wrong one, > since it's high in energy), I get 943 cm-1, whereas 2b1 gives 2278 > cm-1. My guess is that GAMESS actually is the culprit here, locating > the high-energy state and thus giving a reasonable frequency for the > completely wrong reason. You'd expect that an ROHF solution for a > problem that is inherently multideterminant would be expected to give a > too high force constant, like Gaussian is doing. > > And I know the problems of applying MCSCF to "real" situations, I'm > currently working with CASPT2 on some metal complexes. Sometimes you > have to, when you run into problems that not even B3LYP or CCSD(T) can > handle... > > Regards, > > Per-Ola From chemistry-request@ccl.net Wed Jul 21 11:15:53 2004 Received: from relay4.delfa.net (relay4.delfa.net [193.125.210.9]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i6LGFo4s012946 for ; Wed, 21 Jul 2004 11:15:51 -0500 X-Envelope-To: Received: from sycorax.delfa.net (relay4.delfa.net [193.125.210.9]) by sycorax.delfa.net (8.13.0/8.13.0/Sycorax.Delfa) with ESMTP id i6LGMPuM024615 for ; Wed, 21 Jul 2004 20:22:25 +0400 Received: (from uucp@localhost) by sycorax.delfa.net (8.13.0/8.12.9/Submit) with UUCP id i6LGMNZm024600 for chemistry$at$ccl.net; Wed, 21 Jul 2004 20:22:23 +0400 Received: from goblin ([192.168.5.1] helo=xenon.spb.ru ident=dima) by shadow with esmtp (Exim 3.35 #1 (Debian)) id 1BnJSP-0002uB-00 for ; Wed, 21 Jul 2004 19:56:37 +0400 Message-ID: <40FE9234.1040906$at$xenon.spb.ru> Date: Wed, 21 Jul 2004 19:56:36 +0400 From: Dmitry Rozmanov User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.6) Gecko/20040528 Debian/1.6-7 X-Accept-Language: ru, en MIME-Version: 1.0 To: CCL Subject: Re: CCL:force constants of diatomics in GAUSSIAN-03 References: In-Reply-To: Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.9 required=7.5 tests=MY_BAD_DOT autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Frank, It could be true, however, this is not the case for HF, HCl, HBr, HI diatomics. Their constants are in agreement with others. Could you point me to anything about calculation of the force constants via Taylor expasion, by the way. I feel I am interested in learning that thing. Thank you for the response. Best wishes. ---Dmitry. Frank Jensen wrote: > Dmitry, > Note that 2x19.731 = 39.462 ~ 39.2882 > The major difference is thus whether the 'force constant' includes > the factor of 1/2 from the Taylor expansion or not. The remaining > difference of 39.46 and 39.29 is most likely related to various > numerical differences in the two programs. > > Frank > > > On Wed, 21 Jul 2004, Dmitry Rozmanov wrote: > > >>Hi Per-Ola, >> >>This is about NO vibration. >> >>Using mutiplicity of 2 I can get the ground state of the system. I guess if this >>is an equlibrium state there is no problem with exitation and such. >> >>Check for yourself: >> >>This is what Gaussian says: >> >> Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering >> activities (A**4/AMU), depolarization ratios for plane and unpolarized >> incident light, reduced masses (AMU), force constants (mDyne/A), >> and normal coordinates: >> 1 >> SG >> Frequencies -- 2117.8243 >> Red. masses -- 14.8673 >> Frc consts -- 39.2882 >> IR Inten -- 86.4086 >> Atom AN X Y Z >> 1 7 0.00 0.00 0.75 >> 2 8 0.00 0.00 -0.66 >> >>This is what GAMESS (US) says: >> >>------------------------------------------------------------------------------- >> INTRINSIC VIBRATIONAL FREQUENCIES AND FORCE CONSTANTS >> FREQUENCIES AND FORCE CONSTANTS IN PARENTHESES SCALED BY 1.000 AND 1.000, RESP. >> ------------------------------------------------------------------------------- >> INTERNAL COORDINATE INTRINSIC FREQUENCIES >> (CM**-1) >> -------------------------------------------------- >> >> STR. 2 1 2117.8 (2117.8 ) >> >> -------------------------------------------------------------------- >> INTERNAL COORDINATE INTRINSIC FORCE CONSTANTS >> (HARTREES/BOHR**2) (MDYN/ANG) >> -------------------------------------------------------------------- >> >> STR. 2 1 1.2673 ( 1.2673) 19.731 ( 19.731) >> >> >>You see, the frequencies are perfectly the same and the units are the same. >> >>However, I was pointed to a document which describes some pecularities of how >>Gaussian treats the reduced masses. I saw it before and I cannot still get how >>the same value with definite units can be different with two ways of calculation >>anyway. >> >>Here is the link: >>http://www.gaussian.com/g_whitepap/vib.htm#SECTION00036000000000000000 >> >>If this is the case, then I guess this is just a wrong way of doing things and >>the force constants got by Gaussian are not correct at all. There is a >>definition of the thing and there is no two way of calculation. >> >>---Dmitry. >> >>Per-Ola Norrby wrote: >> >>> Hi Dmitry >>> >>> >>>>I do no agree here. In fact I can do the same calculation with GAMESS >>>>(US) easily and get the meaningful result with the same method >>>>(ROHF/6-31G): >>> >>> >>> OK, I think you have two problems. First, if GAMESS and G98 differ >>>that much, it's probably because you located two different states. Have >>>you compared the total energies of the molecules, and the orbital >>>output? I had a look in Jaguar, using C2v symmetry (I have to stay with >>>Abelian subgroups). In that notation, the 2a1 state is high in energy, >>>whereas the 2b1 and 2b2 states are degenerate. Watch out for this type >>>of situation! The final wavefunction is completely dependent on the >>>first guess, it's very possible that Gaussian and GAMESS locate >>>different states (you can modify it in Gaussian using the GUESS >>>keyword). And you can be quite sure that the 2b1 and 2b2 states will >>>not be correctly represented by a simple ROHF. >>> >>> I get my output as frequencies. For the 2a1 state (the wrong one, >>>since it's high in energy), I get 943 cm-1, whereas 2b1 gives 2278 >>>cm-1. My guess is that GAMESS actually is the culprit here, locating >>>the high-energy state and thus giving a reasonable frequency for the >>>completely wrong reason. You'd expect that an ROHF solution for a >>>problem that is inherently multideterminant would be expected to give a >>>too high force constant, like Gaussian is doing. >>> >>> And I know the problems of applying MCSCF to "real" situations, I'm >>>currently working with CASPT2 on some metal complexes. Sometimes you >>>have to, when you run into problems that not even B3LYP or CCSD(T) can >>>handle... >>> >>> Regards, >>> >>> Per-Ola >> >> >> >>-= This is automatically added to each message by the mailing script =- >>To send e-mail to subscribers of CCL put the string CCL: on your Subject: line >>and send your message to: CHEMISTRY$at$ccl.net >> >>Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST$at$ccl.net >>HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs >> >>If your mail is bouncing from CCL.NET domain send it to the maintainer: >>Jan Labanowski, jlabanow$at$nd.edu (read about it on CCL Home Page) >>-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ >> >> >> >> >> > > > -------------------------------------------------- > | Frank Jensen, Chairman, Department of Chemistry| > | University of Southern Denmark | > | Campusvej 55, DK-5230 Odense, Denmark | > | FAX +45 66 15 87 80 , Voice +45 65 50 25 07 | > | http://www.sdu.dk/Nat/Chem/STAFF/sci/FrjE.html | > | http://bogense.chem.sdu.dk/~frj | > -------------------------------------------------- > > From chemistry-request@ccl.net Wed Jul 21 06:17:56 2004 Received: from tri-e2k.ethz.ch (tri-e2k.ethz.ch [129.132.112.23]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i6LBHssn003755 for ; Wed, 21 Jul 2004 06:17:55 -0500 Received: from xfe1.d.ethz.ch ([192.168.36.10]) by tri-e2k.ethz.ch with Microsoft SMTPSVC(5.0.2195.6713); Wed, 21 Jul 2004 12:02:46 +0200 Received: from chem.ethz.ch ([129.132.224.193]) by xfe1.d.ethz.ch over TLS secured channel with Microsoft SMTPSVC(6.0.3790.0); Wed, 21 Jul 2004 12:02:45 +0200 Message-ID: <40FE4444.3040405.-at-.chem.ethz.ch> Date: Wed, 21 Jul 2004 12:24:04 +0200 From: angelo vargas Organization: ETHZ User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.0; en-US; rv:1.4) Gecko/20030624 Netscape/7.1 (ax) X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry.-at-.ccl.net Subject: Gaussian problem, standard orientation VS Z-matrix orientation Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit X-OriginalArrivalTime: 21 Jul 2004 10:02:45.0469 (UTC) FILETIME=[DEB020D0:01C46F09] X-Spam-Status: No, hits=3.0 required=7.5 tests=NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hallo I am posting this question for the second time since I got no solution yet. Using Gaussian it happens that two geometry optimiz. jobs with an identical route section produce in the output in one case both the Z-matrix and the Standard Orientation, at every optimiz. step, while in the other case only the Standard Orientation (with loss of infos of the original form of the Z-mat). Explicit addition of IOP(2/11=0) that should force printout of both Z-matrix and Standard Orientations (at every opt step) does not help. I can patch the problem I guess but would like to know what is the control procedure for matrix output, how can I control what infos i get in the output? Both initial Z-matrixes contain dummies and geometrical constraints. The route section for both jobs that produce different outputs are: Gaussian 98: HP-PARisc-HPUX-G98RevA.7 11-Apr-1999 13-Jul-2004 ************************************************** ------------------------------------------------------------ #P HF/STO-3g Opt=Z-Matrix gfinput gfprint IOP(6/7=3) pop=full ------------------------------------------------------------ 1/10=7,18=40,38=1/1,3; 2/17=6,18=5/2; 3/11=9,24=11,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4/2; 6/7=3,28=1/1; 7/29=1/1,2,3,16; 1/10=7,18=40/3(1); 99//99; 2//2; 3/11=9,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4/2; 7//1,2,3,16; 1/18=40/3(-5); 2//2; 6/7=3,19=2,28=1/1; 99/9=1/99; Is it not possible to have a clear way to have Gaussian, without ambiguity, always produce the desired information in the output? Thanks Angelo _______________________________________________________________________ Angelo Vargas Institute for Chemical and Bio Engineering Swiss Federal Institute of Technology (ETHZ) ETH Hvnggerberg, Telefon: 0041/1/633 42 32, Room HCl E 129 Z|rich - Switzerland Fax: 0041/1/632 11 63 E-mail: vargas.-at-.chem.ethz.ch ________________________________________________________________________ From chemistry-request@ccl.net Wed Jul 21 09:17:02 2004 Received: from smtp-test.cshore.com (imgate1.cshore.com [209.113.151.8]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i6LEGx4s009107 for ; Wed, 21 Jul 2004 09:17:00 -0500 Received: from mailsrv.lorentzian.com (unknown [65.113.125.132]) by smtp-test.cshore.com (Postfix) with ESMTP id 77779AB69 for ; Wed, 21 Jul 2004 10:23:34 -0400 (EDT) Received: from svega.gaussian.com (unknown [193.0.9.49]) by mailsrv.lorentzian.com (Postfix) with ESMTP id A5286C972 for ; Wed, 21 Jul 2004 10:22:29 -0400 (EDT) Received: by svega.gaussian.com (Postfix, from userid 350) id 3752D4770D; Wed, 21 Jul 2004 10:24:03 -0400 (EDT) Date: Wed, 21 Jul 2004 10:24:03 -0400 To: chemistry.-at-.ccl.net Subject: Re: CCL:force constants of diatomics in GAUSSIAN-03 Message-ID: <20040721142403.GC18470.-at-.svega.gaussian.com> References: <40F5307B.1020909.-at-.xenon.spb.ru> <40FC1BDF.1010700.-at-.xenon.spb.ru> <40FD869D.4060002.-at-.xenon.spb.ru> <40FE5064.9030808.-at-.xenon.spb.ru> Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Disposition: inline In-Reply-To: <40FE5064.9030808.-at-.xenon.spb.ru> User-Agent: Mutt/1.5.6i From: frisch.-at-.gaussian.com (Michael Frisch) X-Spam-Status: No, hits=1.0 required=7.5 tests=NO_RDNS autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net On Wed, Jul 21, 2004 at 03:15:48PM +0400, Dmitry Rozmanov wrote: Dmitry Rozmanov wrote > If this is the case, then I guess this is just a wrong way of doing things > and the force constants got by Gaussian are not correct at all. There is a > definition of the thing and there is no two way of calculation. > > ---Dmitry. > This is nonsense. The details are in a white paper on our web site, but the key point is that the force constant is the second derivative with respect to a normal mode displacement and the units for the normal mode, or equivalently the convention for what consititues a unit step, are arbitrary. For polyatomic molecules, one typically diagonalizes the force constant matrix in mass-weighted coordinates, so the natural unit step is a normalized displacement in these coordinates. This approach is general and applicable to any polyatomic molecule. In the particular case of H2 with the molecule along the x-axis, this normalized step would be (1/sqrt(2),0,0,1/sqrt(2),0,0) in the 6 cartesian coordinates. This unit step changes the H-H distance by sqrt(2). For the particular case of diatomic molecules when people calculate by hand, they use the distance between atoms as the coordinate, which simpler for diatomics but doesn't apply to polyatomics. In that coordinate system, a unit displacement changes the distance by 1 rather than sqrt(2), so the force constants (second derivatives of the energy) differ by a factor of 2. The corresponding reduced masses for the mode also differ by a factor of two and the frequency is the same. For the diatomic, the "by hand" coordinates give a reduced mass for the mode which is the same as the overall reduced mass for the molecule. For a general polyatomic molecule, the reduced mass corresponding to a particular mode is not an observable quantity and is not defined until one adopts a convention for the (arbitrary) size of a unit normal mode displacement. Mike Frisch From chemistry-request@ccl.net Wed Jul 21 07:31:34 2004 Received: from yangtze.hku.hk (yangtze.hku.hk [147.8.148.244]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i6LCVW4s006031 for ; Wed, 21 Jul 2004 07:31:33 -0500 Received: from yangtze.hku.hk (yangtze.hku.hk [127.0.0.1]) by yangtze.hku.hk (8.12.8/8.12.8) with ESMTP id i6LCNKuT029114 for ; Wed, 21 Jul 2004 20:23:21 +0800 Received: from localhost (xjwang@localhost) by yangtze.hku.hk (8.12.8/8.12.8/Submit) with ESMTP id i6LCNKNV029110 for ; Wed, 21 Jul 2004 20:23:20 +0800 Date: Wed, 21 Jul 2004 20:23:20 +0800 (HKT) From: Wang Xiujun To: chemistry|at|ccl.net Subject: Internation Workshop on Theoretical and Computational Chemistry of Complex Systems Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear Colleagues, We are pleased to announce the international workshop, "Theoretical and Computational Chemistry of Complex Systems", to be held on 3-7 January 2005 in Hong Kong. The workshop will focus on recent theoretical developments, covering formulation, computational methods, and application aspects, and aiming at understanding complex molecular systems for their structure-function relations to chemical, biological and physical properties. The workshop is also arranged in conjunction with "The 3rd Chinese Theoretical and Computational Chemistry Conference (CTCCC-3)". The two proceeding CTCCC were held in Dalian (2000) and Taipei (2002), respectively. Registration will be limited; be sure to apply to participate soon. Updated information about the conference can be found at: http://yangtze.hku.hk/ct3c.htm Important Dates: 30 November 2004: Deadline of early registration US$250($300 on-site) 30 November 2004: Deadline of abstract submission Correspondence: Professor YiJing Yan Department of Chemistry Hong Kong University of Science and Technology Kowloon, Hong Kong Tel: (852) 23587388 Fax: (852) 23581594 email: yyan|at|ust.hk Professor GuanHua Chen Department of Chemistry The University of Hong Kong Pokfulam Road, Hong Kong Tel: (852) 28592164 Fax: (852) 28571586 email: ghc|at|everest.hku.hk ChiYung Yam and XiuJun Wang on behalf on Profs. YiJing Yan and GuanHua Chen From chemistry-request@ccl.net Wed Jul 21 04:49:19 2004 Received: from balu1.urz.unibas.ch (balu1.urz.unibas.ch [131.152.1.51]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i6L9nGsn003017 for ; Wed, 21 Jul 2004 04:49:17 -0500 Received: from localhost (webmail.urz.unibas.ch [131.152.1.20]) by balu1.urz.unibas.ch (8.12.10/8.12.10) with ESMTP id i6L9thwJ029931 for ; Wed, 21 Jul 2004 11:55:48 +0200 Received: from mousy.chemie.unibas.ch (mousy.chemie.unibas.ch [131.152.112.14]) by webmail.unibas.ch (IMP) with HTTP for ; Wed, 21 Jul 2004 11:55:43 +0200 Message-ID: <1090403743.40fe3d9fd4cf3{at}webmail.unibas.ch> Date: Wed, 21 Jul 2004 11:55:43 +0200 From: Stanislav.Ivan{at}unibas.ch To: chemistry{at}ccl.net Subject: 2 questions MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: Internet Messaging Program (IMP) 3.2.3 X-Originating-IP: 131.152.112.14 X-Spam-Status: No, hits=1.0 required=7.5 tests=NO_REAL_NAME autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear ccl'ers, I have 2 questions regarding g03: 1. is it possible to restart previous TS calculation ? 2. how to define explicit (hydrogen) atoms in g03 ? Thank you. -- Stanislav Ivan Universitdt Basel Departement Chemie St.Johanns-Ring 19 4056 Basel Switzerland Tel.: (+41) (61) 267 11 44 Email: stanislav.ivan{at}unibas.ch ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program. From chemistry-request@ccl.net Wed Jul 21 06:12:44 2004 Received: from www4.ctimail.com (www4.ctimail.com [203.186.94.49]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i6LBCfsn003554 for ; Wed, 21 Jul 2004 06:12:43 -0500 Received: (from cgiuser@localhost) by www4.ctimail.com (8.10.1/8.10.1) id i6LAhkR05787; Wed, 21 Jul 2004 18:43:46 +0800 (HKT) Date: Wed, 21 Jul 2004 18:43:46 +0800 (HKT) Message-Id: <200407211043.i6LAhkR05787_at_www4.ctimail.com> X-Authentication-Warning: www4.ctimail.com: cgiuser set sender to skpang_at_ctimail.com using -f From: skpang_at_ctimail.com To: chemistry_at_ccl.net Subject: What are the distance ranges between molecules for different intermolecular forces Cc: X-Spam-Status: No, hits=1.0 required=7.5 tests=NO_REAL_NAME autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear all, Have you any idea of the distance ranges between molecules for different intermolecular forces and van der Waals force? For example: Strong hydrogen bonds Weak hydrogen bonds Ion-dipole interaction dipole-dipole interaction dipole-induced dipole interaction induced dipole-induced dipole interacton If possible, please give me references for them. Thank you for your help and attention. Regards, Patrick my email address is skpang_at_ctimail.com