From chemistry-request@server.ccl.net Thu Feb 22 06:33:40 2001 Received: from mailgw.barc.ernet.in ([202.54.18.131]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1MBXaw23306 for ; Thu, 22 Feb 2001 06:33:38 -0500 Received: from apsara.barc.ernet.in (apsara.barc.ernet.in [192.168.1.21]) by mailgw.barc.ernet.in (8.9.3/8.9.3) with ESMTP id RAA28552 for ; Thu, 22 Feb 2001 17:12:09 +0530 (IST) (envelope-from tapang@apsara.barc.ernet.in) Received: from localhost (tapang@localhost) by apsara.barc.ernet.in (8.9.3/8.9.3) with ESMTP id QAA04352; Thu, 22 Feb 2001 16:27:00 +0530 Date: Thu, 22 Feb 2001 16:27:00 +0530 (IST) From: "Dr.Tapan K.Ghanty" To: chemistry@ccl.net cc: owner-gamess-users@Glue.umd.edu Subject: CASSCF (Gamess-US) Problem Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Friends, While doing (4,4) CASSCF for a 24-atom molecule (with 319 basis functions) I encoutered a problem, which I guess, due to data size limit or something like that in DIRECT ACCESS RECORD files. I am getting a crazy number for the FROZEN CORE ENERGY (~ -3800.0) as well as for Total Energy (~-2600.0) . Instead of (4,4) CAS if I do (2,2) CAS, there is absolutely no problem and it gives realistic values (with CORE ENERGY ~-2100.0 and Total Energy (~-795.0). I could not sort out why it is giving crazy numbers for (4,4) CAS. I have changed the default values in $INTGRL, $MCSCF and $DRT to change the LENGTH OF DIRECT ACCESS RECORD, but of no use. I am apending part of the output file for the (4,4) CAS calculation. I would highly appreciate if someone could help me in fixing this problem. With thanks Dr. Tapan K. Ghanty Theoretical Chemistry Section Chemistry Division, BARC Trombay, Mumbai 400 085 India ----------------------------------------------------------------------- TOTAL NUMBER OF SHELLS = 110 TOTAL NUMBER OF BASIS FUNCTIONS = 319 NUMBER OF ELECTRONS = 134 CHARGE OF MOLECULE = 1 STATE MULTIPLICITY = 1 ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = T AOINTS =DUP ----------------- MCSCF CALCULATION ----------------- ----- NUCLEAR ENERGY ----- = 1350.4559653354 ----------------------- ---------------------------- GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE ----------------------- ---------------------------- GROUP=C1 NPRT= 0 FORS= T INTACT= F FOCI= F MXNINT= 30000 SOCI= F MXNEME= 30000 IEXCIT= 0 -CORE- -INTERNAL- -EXTERNAL- NFZC= 0 NDOC= 2 NEXT= 0 NMCC= 65 NAOS= 0 NFZV= 0 NBOS= 0 NALP= 0 NVAL= 2 THE MAXIMUM ELECTRON EXCITATION WILL BE 4 SYMMETRIES FOR THE 65 CORE, 4 ACTIVE, 0 EXTERNAL MO-S ARE THE DISTINCT ROW TABLE HAS 14 ROWS. THE WAVEFUNCTION CONTAINS 20 WALKS (CSF-S). TOTAL NUMBER OF INTEGRALS = 73 NUMBER OF INTEGRALS/GROUP = 73 NUMBER OF INTEGRAL GROUPS = 1 MAXIMUM RECORD SIZES ARE 200 FOR UNIT 11 22 FOR UNIT 12 60001 FOR UNIT 15 90001 FOR UNIT 16 ...... END OF -DRT- GENERATION ...... OPENING FILE MCDIIS WITH 81 LOGICAL RECORDS OF 101761 WORDS MCDIIS WILL CONTAIN A MAXIMUM OF 4050 PHYSICAL RECORDS OF LENGTH 2047 WORDS EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION SCHWARZ INEQUALITY OVERHEAD: 36993 INTEGRALS, T= 0.41 ------------------------------ CASSCF INTEGRAL TRANSFORMATION ------------------------------ AO INTEGRALS WILL BE CALCULATED IN DIRECT MODE... ----- TWO STEPS TRANSFORMATION ----- # OF WORDS USED = 33498002 # OF WORDS AVAILABLE = 39500000 DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ----- NUCLEAR REPULSION ENERGY = 1350.45596534 ----- FROZEN CORE ENERGY = -3821.59875761 # OF (PQ|KL) INTEGRALS WRITTEN 2559 # OF (IJ|KL) INTEGRALS WRITTEN 55 ..... END OF CAS INTEGRAL TRANSFORMATION ..... STATE # 1 ENERGY = -2602.991078052 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 2 -0.145583 2101 4 0.275225 2002 7 -0.144805 2110 8 0.073186 1210 9 -0.198873 1111 10 0.387145 2011 11 -0.161897 1111 13 0.434132 1012 15 0.272289 2020 16 -0.194622 1120 17 0.069554 0220 18 0.431810 1021 19 -0.218242 0121 20 0.342394 0022 ****************** Following is the result for (2-electron/2-orbital CAS) ********* STATE # 1 ENERGY = -795.549847539 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 0.995481 20 3 -0.094758 02 From chemistry-request@server.ccl.net Wed Feb 21 13:05:48 2001 Received: from yakko.cimav.edu.mx (IDENT:root@[207.248.161.2]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1LI5kw18893 for ; Wed, 21 Feb 2001 13:05:46 -0500 Received: from glossman ([207.248.161.69]) by yakko.cimav.edu.mx (8.11.0/8.11.0) with SMTP id f1LI6xg02727 for ; Wed, 21 Feb 2001 11:06:59 -0700 Message-ID: <03dc01c09c38$77c3dbc0$45a1f8cf@cimav.edu.mx> From: "Dr. Daniel Glossman" To: "Computational Chemistry List" Subject: ferric ion Date: Wed, 21 Feb 2001 10:59:50 -0800 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4522.1200 Disposition-Notification-To: "Dr. Daniel Glossman" X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4522.1200 Dear netters: Is there anybody who has been succesful in calculating the the energy of ferric ion (Fe+3) with the CBS-QB3 compound method? How the input should be? Thanks in advance Dr. Daniel Glossman Mitnik ************************************************************************** Dr. Daniel Glossman Mitnik Centro de Investigacion en Materiales Avanzados (CIMAV) LAQUICOM - Laboratorio de Química Computacional Miguel de Cervantes 120 Complejo Industrial Chihuahua Chihuahua, Chih. 31109 Mexico Phone: (52) 14 391151 FAX: (52) 14 391112 E-mail: glossman@mail.cimav.edu.mx glossman@hotmail.com dglossman@yahoo.com ************************************************************************** From chemistry-request@server.ccl.net Thu Feb 22 07:23:38 2001 Received: from mail.etang.com (mail.etang.com [202.101.42.207] (may be forged)) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1MCNXw24457 for ; Thu, 22 Feb 2001 07:23:34 -0500 Received: from lizhenhua (unknown [202.109.98.131]) by mail.etang.com (Postfix) with SMTP id E1F411CABC293 for ; Thu, 22 Feb 2001 20:31:04 +0800 (CST) Message-ID: <009001c09ccb$a6b5cb80$c50b140a@lizhenhua> From: "Zhenhua Li" To: "CCL" Subject: The validaty of terminating metal-oxide cluster with hydrogen Date: Thu, 22 Feb 2001 20:33:24 +0800 Organization: Chem. Dept. Fudan Univ. Shanghai, China MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_008D_01C09D0E.B42042D0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.3018.1300 X-MIMEOLE: Produced By Microsoft MimeOLE V5.00.3018.1300 This is a multi-part message in MIME format. ------=_NextPart_000_008D_01C09D0E.B42042D0 Content-Type: text/plain; charset="gb2312" Content-Transfer-Encoding: quoted-printable Dear listers, I have a doubt about modelling metal oxides with cluster models. Steps = to do a calculation are to cut a cluster out of the real surface, and = terminate the broken bonds with (mostly) hydrogen atoms, then do = optimization etc. Generally, the terminating XH bonds are fixed during = calculation. This rises two questions: 1) How large is the effect of terminating atoms vs. no terminating = atoms? 2) Will the selection of bond length of the terminating bonds greatly = affect the results? Any literatures or comments? Li Zhenhua ------=_NextPart_000_008D_01C09D0E.B42042D0 Content-Type: text/html; charset="gb2312" Content-Transfer-Encoding: quoted-printable
Dear listers,
I have a doubt about modelling metal = oxides with=20 cluster models. Steps to do a calculation are to cut a cluster out = of the=20 real surface, and terminate the broken bonds with (mostly) hydrogen = atoms, then=20 do optimization etc. Generally, the terminating XH bonds are = fixed=20 during calculation. This rises two questions:
1) How large is the effect of = terminating atoms vs.=20 no terminating atoms?
2) Will the selection of bond length of = the=20 terminating bonds greatly affect the results?
 
Any literatures or = comments?
 
Li Zhenhua
 
------=_NextPart_000_008D_01C09D0E.B42042D0-- From chemistry-request@server.ccl.net Thu Feb 22 07:44:28 2001 Received: from ncsbex78.ncsbe.jnj.com (smtp.be.jnj.com [194.74.108.12]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1MCiSw24616 for ; Thu, 22 Feb 2001 07:44:28 -0500 Received: from smtp.jnj.com by smtp.jnj.com id f1MCiVm06645; Thu, 22 Feb 2001 13:44:31 +0100 (MET) Received: FROM ncsbebeexh33.ncsbe.jnj.com BY ncsbebesvc06.jnjeu.jnj.com ; Thu Feb 22 13:44:30 2001 +0100 Received: by ncsbebeexh33.ncsbe.jnj.com with Internet Mail Service (5.5.2653.19) id <10JNMX5N>; Thu, 22 Feb 2001 13:44:30 +0100 Message-ID: <3C843A61C1C6D4119E0A0008C7242D3E4087E4@JANBEBEEXS3.janbe.jnj.com> From: "Langenaeker, Wilfried [JanBe]" To: "'chemistry@ccl.net'" Subject: pKa, pKb Date: Thu, 22 Feb 2001 13:44:28 +0100 Hello, I would like to know if pKa and pKb values are electronically available for a large number of compounds. best regards, Wilfried Langenaeker From chemistry-request@server.ccl.net Thu Feb 22 08:14:56 2001 Received: from alpha.luc.ac.be (alpha.luc.ac.be [193.190.2.30]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1MDEtw24826 for ; Thu, 22 Feb 2001 08:14:55 -0500 Received: from sbg-ts (sbg-ts.luc.ac.be [193.190.1.15]) by alpha.luc.ac.be (8.9.3/8.9.3) with SMTP id OAA12320 for ; Thu, 22 Feb 2001 14:14:58 +0100 (MET) Date: Thu, 22 Feb 2001 14:14:58 +0100 (MET) Message-Id: <200102221314.OAA12320@alpha.luc.ac.be> X-Sender: skwasnie@mail.luc.ac.be X-Mailer: Windows Eudora Pro Version 2.1.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: sergiusz kwasniewski Subject: summary: chemistry in high school Hi, thanks for all the people who answered to my call about how to make chemistry more interesting for high school students. I agree that there is a lack of 'real' scientist in high school .. Nevertheless, I will summarize the websites provided by you and those I've found myself through a search on the net. I would like to mention that I've not looked at all the websites yet, so I won't discuss any of them today (and it would only be subjective anyway). http://www.chamotlabs.com/Phases.html http://chemviz.ncsa.uiuc.edu (molecular structure) http://scifun.chem.wisc.edu/SCIFUN.HTML http://www.deakin.edu.au/forensic/ with http://www.deakin.edu.au/forensic/Chemical%20Detective/index.htm http://www.chemie-im-fokus.de http://www.cipsi-ag.de http://zum.de http://schulchemie.de/amannrm2.htm http://dbhs.wvusd.k12.ca.us/ChemTeamIndex.html http://library.thinkquest.org/3659/ http://www.angelfire.com/md/mzh/index.html Hope you'll enjoy this list as much as I'll do !! Thanks again for all contributors !!! Serge K. ___________________________________________________ Sergiusz Kwasniewski LUC SBG/TS Universitaire Campus Gebouw D 3590 Diepenbeek BELGIUM tel(direct): 032 (0)11/268315 fax : 032 (0)11/268301 email : sergiusz.kwasniewski@luc.ac.be http://www.luc.ac.be/Research/TheoChem ___________________________________________________ From chemistry-request@server.ccl.net Thu Feb 22 08:50:54 2001 Received: from vytautas.vdu.lt (vytautas.vdu.lt [193.219.38.33]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1MDomw24969 for ; Thu, 22 Feb 2001 08:50:50 -0500 Received: from vaidila.vdu.lt ([193.219.38.52] ident=root) by vytautas.vdu.lt with esmtp id 14Vtn6-0001Lo-00; Thu, 22 Feb 2001 13:20:08 +0200 Received: from vaidila.vdu.lt (vejas.vdu.lt [193.219.38.82]) by vaidila.vdu.lt (8.9.3/8.9.3) with ESMTP id NAA14805; Thu, 22 Feb 2001 13:19:47 +0200 (GMT) Message-ID: <3A945B3F.7EA44C48@vaidila.vdu.lt> Date: Thu, 22 Feb 2001 01:20:16 +0100 From: "art'" X-Mailer: Mozilla 4.7 [en] (Win98; I) X-Accept-Language: en MIME-Version: 1.0 To: Christopher Cramer CC: CHEMISTRY@ccl.net Subject: Re: CCL:Koopmans' theorem, heat, and light References: <200102211544.JAA01667@pollux.chem.umn.edu> Content-Type: text/plain; charset=koi8-r Content-Transfer-Encoding: 7bit Hi, I am not so strong on theorethical level of quantumchemistry, but I have some, maybe, stupid questons. Please - be patient :) : What you mean about that the remaining DOUBLY occupied orbitals are not stable with respect to variation? Does it mean that MO structure and energy is sensible to basis set or DFT functional? What about hybrid DFT from that point of view ? May be I missundertood, if I think that KS orbitals from pure DFT describes ONLY frontier MO sufficiently well - that thought came from the rest discussion before. > Koopmans' "theorem" states that, if you take a closed-shell wave function > expressed as a single Slater determinant, and either remove an electron > > from the highest occupied orbital or add an electron to the lowest virtual > orbital, then the new singly occupied orbital is stable with respect to any > subsequent variation involving the unoccupied orbitals. This is a rigorous > mathematical proof, and as such qualifies as a theorem. > > Note that, the theorem does NOT say that the remaining DOUBLY occupied > orbitals are stable with respect to variation. > As for DFT, it has been shown, again with complete rigor, that the energy > of the highest Kohn-Sham orbital for a closed-shell system is PRECISELY > the negative of the ionization potential WHEN THE EXACT FUNCTIONAL IS USED. > As everyone knows, that exact functional remains somewhat elusive, so the > actual quality of KS eigenvalues for estimating IPs is variable, depending > on choice of approximate functional. Arturas Z. From chemistry-request@server.ccl.net Thu Feb 22 10:58:16 2001 Received: from sctmg02.sct.ucarb.com (sctmg02.sct.ucarb.com [140.170.101.20]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1MFwFw25421 for ; Thu, 22 Feb 2001 10:58:15 -0500 Received: by sctmg02.sct.ucarb.com with Internet Mail Service (5.5.2650.10) id ; Thu, 22 Feb 2001 10:57:17 -0500 Message-ID: <4ADF6858B3A5D311AE2800805F5768AB52DE76@sctms03.sct.ucarb.com> From: "Smith JA (Jack)" To: CHEMISTRY@ccl.net Subject: RE: Koopmans' theorem, heat, and light Date: Thu, 22 Feb 2001 10:57:16 -0500 Nicely put, Chris. I'd like to further add that there's a direct correspondence between the KS "orbital" equations and the Grand Canonical HF equations, giving the same interpretation to the eigenvalues, or so-called "orbital" energies, as derivatives of the total E wrt orbital occupation, but where HF (non-local) exchange is used and no explicit correlation term is included. For closed-shell systems, GC-HF reduces to conventional (Canonical) HF, and thus KS, HF and GC-HF conceptually all converge (except for the explicit form of the exchange and correlation terms). Open-shell systems are a different matter. One main difference between GC-HF and KS theory (with local exchange) is the exact cancellation of the self-energy in HF, and even most hybrid functionals that only include a portion of the HF exchange still only get partial cancellation. An exact funcional, of course, would not have this problem. See Jorgensen and Ohrn (Phys Rev A, 8(1), July 1973) for further details. Given this, has anyone ever tried to "parameterize" a pure correlation term (local or non-local) for a GC-HF functional (or DFT functional with full HF exchange) using the difference between experimental IP's and the eigenvalues ("orbital" energies) as the fitting criteria? Getting the asymptotic behavior right would also be desirable, perhaps by fitting 2nd and 3rd IP's as well, and fitting eigenvalues for the anion to negative EA's. Perhaps this is standard practice and/or already tried and rejected -- I'm just not that familiar with how folks (like Becke) have typically fit various functionals, especially hybrid functionals. - Jack Smith [ P.S. I personally prefer to think in terms of Fukui functions and frontier densities (related to the difference between n-electron and n+/-1-electron densities) instead of orbitals and frontier orbitals when talking about GC-HF or KS theory. I think we often put too much stock in MO concepts and 1-electron models in general. } > The ongoing discussion has generated more of the second and less of the > third with respect to the first. > > If I may: > > Koopmans' "theorem" states that, if you take a closed-shell wave function > expressed as a single Slater determinant, and either remove an electron > > from the highest occupied orbital or add an electron to the lowest > virtual > orbital, then the new singly occupied orbital is stable with respect to > any > subsequent variation involving the unoccupied orbitals. This is a rigorous > mathematical proof, and as such qualifies as a theorem. > > Note that, the theorem does NOT say that the remaining DOUBLY occupied > orbitals are stable with respect to variation. > > Nevertheless, Koopmans' "approximation" says, let's compare the energies > of > the original closed-shell and newly formed open-shell determinants where > all doubly-occupied MOs are identical. The difference in the energies is > exactly the orbital energy of the singly-occupied orbital. Since that > orbital is either the HOMO or the LUMO, depending on whether we ionized or > attached, these energies are also called -IP and EA, respectively. > > As has correctly been pointed out in an earlier post, Koopmans' > approximation works much better for IP because failure to account for > relaxation effects (which stabilize the radical cation) are offset by > failure to account for electron correlation (which preferentially > stablizes the closed-shell system as it has more electrons) and finite > basis set limitations. EAs are usually very bad from Koopmans' > approximation. > > To be explicit, the relaxation effect is the energy gained from allowing > the doubly-occupied orbitals to be variationally optimized in the > open-shell system (and, of course, the singly-occupied simultaneously). > Determining an IP or EA by this method is sometimes called a "delta-SCF" > approach. In the absence of including electron correlation effects and > saturating the basis set, this may or may not improve on the Koopmans' > estimate. > > As for DFT, it has been shown, again with complete rigor, that the energy > of the highest Kohn-Sham orbital for a closed-shell system is PRECISELY > the negative of the ionization potential WHEN THE EXACT FUNCTIONAL IS > USED. > As everyone knows, that exact functional remains somewhat elusive, so the > actual quality of KS eigenvalues for estimating IPs is variable, depending > > on choice of approximate functional. > > Thanks for participating in this pedagogical moment. > > Chris > > -- > > Below are our temporary addresses during our sabbatical > year in Barcelona (July 23, 2000 - August 1, 2001). > > Chris at Univ. of Barcelona Cramer Family in Barcelona > --------------------------- -------------------------- > c/o Professor Javier Luque Via Augusta 228 4/3 > Fac. Farmacia, Dept. Fis. Quim. 08021 Barcelona > Universitat de Barcelona SPAIN > Joan XXIII, s/n Phone: (34) 93 209 4776 > 08028 Barcelona > SPAIN > Phone (my mobile): (34) 62 043 1176 > > Permanent data: > > Christopher J. Cramer > University of Minnesota > Department of Chemistry > 207 Pleasant St. SE > Minneapolis, MN 55455-0431 > -------------------------- > Phone: (612) 624-0859 || FAX: (612) 626-2006 > cramer@pollux.chem.umn.edu > http://pollux.chem.umn.edu/~cramer > From chemistry-request@server.ccl.net Thu Feb 22 15:03:03 2001 Received: from garaged.fis.unam.mx (IDENT:root@[132.248.33.226]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1MK33w26881 for ; Thu, 22 Feb 2001 15:03:03 -0500 Received: from yahoo.com (IDENT:max@localhost [127.0.0.1]) by garaged.fis.unam.mx (8.9.3/8.9.3) with ESMTP id OAA21583 for ; Thu, 22 Feb 2001 14:06:23 -0600 Sender: max@garaged.fis.unam.mx Message-ID: <3A957139.F564083B@yahoo.com> Date: Thu, 22 Feb 2001 14:06:17 -0600 From: Max Organization: UAEM X-Mailer: Mozilla 4.72 [es] (X11; U; Linux 2.2.14-5.0smp i686) X-Accept-Language: en MIME-Version: 1.0 To: Computational Chemistry List Subject: "Big"jobs on Quantum Chemsitry in Linux plataform Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi CCL'ers IIn the group I'm working on, we have been testing QC computation on intel arq. computers. Here is a resume of what we have found: We made computations on several speeds, 400, 500, and 800 MHz PIII computers, and we observe a nice good comparison with an SGI Octane R1K for small jobs, say HF 150 functions, but there is a lot of problem to run a complete job for that kind of job if we want the MP2 The tests include gaussian98, gamess USA, and NWchem4 in the 800MHz machine, using RedHat 6.2. The problem with the jobs is that frecuently there is a "nan" result on the MP2-energy, or the somewhere elseearlier in the computation, and the job doen't finish well-behaved. The 800MHz machine has 1GB in RAM, and enough disk to perform the computation, and it does perform it complete, but with this kind of output in gaussian, as an example 5,148.878,0\H,25,1.085054,23,110.165,17,-185.198,0\H,25,1.086148,23,11 0.493,17,54.162,0\H,25,1.086712,23,109.841,17,-65.099,0\\Version=x86-L inux-G98RevA.7\HF=-570.9295579\MP2=nan\RMSD=7.238e-10\PG=C01 [X(C8H16N 2O2)]\\@ The same kind of results comes from Gamess, or NWchem. Most of the times, the "nan" is in the SCF optimization cycle : Cycle 7 Pass 1 IDiag 1: RMSU= 9.43D-07 CP: 1.00D+00 1.24D+00 E=-0.105688403862277D+04 Delta-E= -0.000000057351 DIIS: error= 1.53D-05 at cycle 3. Coeff: 0.486D+00-0.688D-02-0.148D+01 RMSDP=1.60D-06 MaxDP=4.70D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.05D-07 CP: 1.00D+00 1.86D+00 1.69D+00 E= -nan Delta-E= -nan DIIS: error= nan at cycle 4. RMSDP=2.65D-01 MaxDP=1.80D+01 I would like to know if this sames behavoir is observed in any other group using linux on Intel arquitecture. Please Send any comment to maxvaldez@yahoo.com, since i'm still waiting my confirmation to the CCL subscription. Max p.s. sorry for my english -- BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK From chemistry-request@server.ccl.net Thu Feb 22 15:35:46 2001 Received: from mailhub.usp.br (serv1.uspnet.usp.br [143.107.253.61]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f1MKZjw27087 for ; Thu, 22 Feb 2001 15:35:45 -0500 Received: (qmail 17585 invoked from network); 22 Feb 2001 20:34:57 -0000 Received: from unknown (HELO sergio) (143.107.194.151) by mailhub.usp.br with SMTP; 22 Feb 2001 20:34:57 -0000 Message-ID: <000901c09d16$bfe26320$97c26b8f@ligquim.ffclrp.usp.br> Reply-To: =?iso-8859-1?Q?S=E9rgio_Emanuel_Galembeck?= From: =?iso-8859-1?Q?S=E9rgio_Emanuel_Galembeck?= To: Subject: APT in CAS (G98) Date: Thu, 22 Feb 2001 18:30:51 -0300 Organization: =?iso-8859-1?Q?Universidade_de_S=E3o_Paulo?= MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4133.2400 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4133.2400 Hello, I am trying to calculate GAPT charges using CAS in G98, but the program does not print the Atomic Polar Tensor during frequency calculation. Does anyone know how to print these values? Best regards, Sergio ============================================================== Sergio Emanuel Galembeck Assistant Professor in Physical Chemistry Laboratório de Modelagem Molecular Departamento de Química Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto Universidade de São Paulo Av Bandeirantes, 3900 Ribeirão Preto, SP Brasil phone: +55-16-602-37-65 fax: +55-16-633-81-51 e-mail: segalemb@usp.br ============================================================== From chemistry-request@server.ccl.net Thu Feb 22 16:36:06 2001 Received: from ucidoor.unitedcatalysts.com ([208.23.162.2]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1MLa6w27431 for ; Thu, 22 Feb 2001 16:36:06 -0500 Received: by ucidoor.unitedcatalysts.com; (8.8.8/1.3/10May95) id QAA27623; Thu, 22 Feb 2001 16:36:06 -0500 (EST) Received: from 10.1.0.50 by ucismtp02.unitedcatalysts.com (InterScan E-Mail VirusWall NT); Thu, 22 Feb 2001 16:34:55 -0500 (Eastern Standard Time) Received: from lvlxch01.unitedcatalysts.com ([10.16.100.88]) by lvlmail.unitedcatalysts.com (PMDF V6.0-24 #41777) with ESMTP id <0G960027NH5NSR@lvlmail.unitedcatalysts.com> for chemistry@ccl.net; Thu, 22 Feb 2001 16:32:11 -0500 (EST) Received: by lvlxch01.unitedcatalysts.com with Internet Mail Service (5.5.2650.21) id ; Thu, 22 Feb 2001 16:35:07 -0500 Content-return: allowed Date: Thu, 22 Feb 2001 16:35:06 -0500 From: "Shobe, Dave" Subject: RE: ferric ion To: "'CCL'" Message-id: <157A51F55AAAD3119CD70008C7B1629DDAACCD@lvlxch01.unitedcatalysts.com> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id f1MLa6w27432 The CBS methods are only available for elements H - Cl. These methods use several esoteric basis sets, and parameterizing new ones for Fe would be a lot of work, so I doubt anyone's done it. I don't think any "black box" quantum mechanical methods have been developed for the transition metals, since there are too many problems with SCF convergence, low-lying excited states of various spin multiplicities, multiple determinants with significant contribution to the wave function, etc. Let me know if any of the above is wrong--I'd be very interested (at least if the method is any good :-) --David Shobe Süd-Chemie Inc. phone (502) 634-7409 fax (502) 634-7724 email dshobe@sud-chemieinc.com -----Original Message----- From: Dr. Daniel Glossman [mailto:glossman@cimav.edu.mx] Sent: Wednesday, February 21, 2001 2:00 PM To: Computational Chemistry List Subject: CCL:ferric ion Dear netters: Is there anybody who has been succesful in calculating the the energy of ferric ion (Fe+3) with the CBS-QB3 compound method? How the input should be? Thanks in advance Dr. Daniel Glossman Mitnik ************************************************************************** Dr. Daniel Glossman Mitnik Centro de Investigacion en Materiales Avanzados (CIMAV) LAQUICOM - Laboratorio de Química Computacional Miguel de Cervantes 120 Complejo Industrial Chihuahua Chihuahua, Chih. 31109 Mexico Phone: (52) 14 391151 FAX: (52) 14 391112 E-mail: glossman@mail.cimav.edu.mx glossman@hotmail.com dglossman@yahoo.com ************************************************************************** -= This is automatically added to each message by mailing script =- CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net From chemistry-request@server.ccl.net Thu Feb 22 17:53:21 2001 Received: from rm-rstar.sfu.ca (root@rm-rstar.sfu.ca [142.58.120.21]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1MMrLw27742 for ; Thu, 22 Feb 2001 17:53:21 -0500 Received: from chemistry (malli2.chem.sfu.ca [142.58.245.73]) by rm-rstar.sfu.ca (8.10.1/8.10.1/SFU-5.0H) with SMTP id f1MMrPW15510 for ; Thu, 22 Feb 2001 14:53:25 -0800 (PST) Message-ID: <002401c09d22$4a88c4a0$49f53a8e@sfu.ca> From: "Kim, Chan Kyung" To: Subject: ECEPP - glutamic acid Date: Fri, 23 Feb 2001 07:53:36 +0900 Dear Computational Chemists: I would like to calculate a peptide having gamma-glutamic acid using the ECEPP/2. I think this residue is not included in the residue data file. Is ther anybody who tried to incorporated this residue into ECEPP? Is it possible in principle? Would you please recommend me any other programs which can do this (i.e. having gamma-glutamic acid) ? Thanks in advance. Chan.