>From unipune.ernet.in!gadre@iucaa.ernet.in Sat May 11 09:07 EDT 1996 Received: from sangam.ncst.ernet.in for unipune.ernet.in!gadre@iucaa.ernet.in by www.ccl.net (8.7.1/950822.1) id JAA04917; Sat, 11 May 1996 09:07:25 -0400 (EDT) Received: from iucaa.UUCP (uucp@localhost) by sangam.ncst.ernet.in (8.6.12/8.6.6) with UUCP id SAA21442 for CHEMISTRY@www.ccl.net; Sat, 11 May 1996 18:40:10 +0530 Received: from unipune.ernet.in by iucaa (4.1/SMI-4.1) id AA13769; Sat, 11 May 96 17:48:29+050 Received: by unipune.ernet.in (5.0/SMI-SVR4.1.0) id AA05282; Sat, 11 May 1996 12:28:10 +0500 Date: Sat, 11 May 1996 12:28:10 +0500 From: gadre@unipune.ernet.in (Faculty) Message-Id: <9605111728.AA05282@unipune.ernet.in> To: CHEMISTRY@www.ccl.net Subject: Weak complexes of cyclopropane and benzene. Cc: gadre@unipune.ernet.in Content-Type: text Content-Length: 455 Status: RO Dear Sirs : We are currently working on the modelling of cyclopropane and benzene complexes with HF, HCl, HCN, H2O, NH3, CH3OH, H2S. We are interested in knowing the interaction energies and the intermolecular geometrical parameters. Are there any experimental or theoretical references for these systems? We will appreciate receiving these references. Thank You. Shridhar Gadre (e-mail : gadre@parcom.ernet.in ; gadre@unipune.ernet.in) May 11, 1996. >From shj@sbc2.kist.re.kr Sat May 11 03:15 EDT 1996 Received: from sbc2.kist.re.kr for shj@sbc2.kist.re.kr by www.ccl.net (8.7.1/950822.1) id DAA04031; Sat, 11 May 1996 03:15:10 -0400 (EDT) Received: by sbc2.kist.re.kr (940816.SGI.8.6.9/940406.SGI.AUTO) for chemistry@www.ccl.net id QAA21070; Sat, 11 May 1996 16:15:09 -0800 Date: Sat, 11 May 1996 16:15:09 -0800 From: shj@sbc2.kist.re.kr (sun-hee jung) Message-Id: <199605120015.QAA21070@sbc2.kist.re.kr> To: chemistry@www.ccl.net Subject: 5 coordinated Fe(II, or III) ion study Content-Type: text Content-Length: 453 Status: RO Hi, Dear Netters ! I'd like to know whether there has been quantum mechanical study of Fe ion (either 2+ or 3+ charged) with 5 coordination chemistry, with like histidine, or aspartate amino acid type of ligand. I'd like to know especially, partial charges, and geometry of Fe ion in the 5 liganded state. Any reference and/or quote of your past and current study will be appreciated. Thank you very much for your help !!! >From irikura@ENH.NIST.GOV Mon May 13 09:54 EDT 1996 Received: from ENH.NIST.GOV for irikura@ENH.NIST.GOV by www.ccl.net (8.7.1/950822.1) id JAA24599; Mon, 13 May 1996 09:54:23 -0400 (EDT) Received: from h178075 (h178075.nist.gov) by ENH.NIST.GOV (PMDF V5.0-5 #10952) id <01I4NIKVC7KG0012TA@ENH.NIST.GOV>; Mon, 13 May 1996 09:52:39 -0400 (EDT) Date: Mon, 13 May 1996 09:50:41 -0400 From: Karl Irikura Subject: Re: CCL:Free Energy of Aluminium Hydroxide species X-Sender: irikura@enh.nist.gov To: chemistry@www.ccl.net Cc: dfrurip@dow.com Message-id: <01I4NIL5DWEU0012TA@ENH.NIST.GOV> MIME-version: 1.0 X-Mailer: Windows Eudora Version 2.1.1 Content-transfer-encoding: 7BIT Content-Type: text/plain; charset="us-ascii" Content-Length: 3142 Status: RO > The reply was basically that I thought such data was available in >standard compilations like the JANAF tables, Gurvich tables, etc. > > > As a related point, I'm "theoretical chemist/physicist" who is _not_ a >quantum chemist (stat mech actually), I'd like to ask/challenge the group >with a question: > > Why not use Group Contribution Methods for such calculations? Surely >their accuracy is as good as or better than the current state of the art for >the QM approach. If I'm wrong, pls enlighten me. > > >W. R. Smith Professor > > There will be a symposium on just this topic at the 212th American Chemical Society National Meeting in Orlando, Florida (Aug. 25-29, 1996). It will include the usual technical talks by leading scientists and engineers and also a two-hour Panel Discussion about the industrial needs for thermochemical data. Flyer below: -- Symposium announcement -- COMPUTATIONAL THERMOCHEMISTRY American Chemical Society COMP Division 212th National Meeting Orlando, Florida August 25-29, 1996 ...including any computer-based means for predicting the thermochemical properties of a substance. This encompasses everything from group methods to high-level ab initio calculations. Potential topic areas include: * Advances in Group Contribution Techniques * New Software to Predict Thermochemistry * New Computational Techniques * Validation of Predictive Methods * Applications of Techniques to Practical Problems In addition to the technical presentations, there will be a panel discussion of the needs for and applications of accurate thermochemical data. The panel is intended to represent the users of thermochemical data in areas such as chemical processing, microelectronics, atmospheric modeling, and the military. The following speakers have accepted invitations to the symposium: A. D. Becke (Queen's University); S. W. Benson (University of Southern California); J. W. Bozzelli (New Jersey Institute of Technology); C. J. Cramer (University of Minnesota); L. A. Curtiss (Argonne National Laboratory); D. A. Dixon (Pacific Northwest National Laboratory); E. S. Domalski (National Institute of Standards and Technology); R. S. Drago (University of Florida); K. Harrison (University of Southern Alabama); A. J. Holder (University of Missouri); T. J. Lee (NASA Ames Research Center); M. L. Mavrovouniotis (Northwestern University); C. F. Melius (Sandia National Laboratories); G. A. Petersson (Wesleyan University); P. Politzer (University of New Orleans); D. W. Rogers (Long Island University); P. E. M. Siegbahn (University of Stockholm); T. Ziegler (The University of Calgary). [Abstract deadline was Apr. 19.] Dr. Karl K. Irikura Dr. David J. Frurip National Institute of Standards & Technology The Dow Chemical Company (301) 975-2510 (517) 636-2446 fax 301-975-3670 fax 517-638-6027 irikura @ enh.nist.gov dfrurip @ dow.com >From jkl@ccl.net Mon May 13 13:30 EDT 1996 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.7.1/950822.1) id NAA28787; Mon, 13 May 1996 13:30:09 -0400 (EDT) Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.7.1/950822.1) id NAA18671; Mon, 13 May 1996 13:29:56 -0400 (EDT) Received: for jkl@ccl.net by krakow.ccl.net (8.6.10/920428.1525) id NAA01490; Mon, 13 May 1996 13:29:54 -0400 From: Jan Labanowski Date: Mon, 13 May 1996 13:29:54 -0400 Message-Id: <199605131729.NAA01490@krakow.ccl.net> To: chemistry@www.ccl.net Subject: ACES II/ab initio workshop in June (Gainesville, FL) Cc: jkl@ccl.net, lindsay@qtp.ufl.edu Content-Type: text Content-Length: 710 Status: RO Dear CCL subscribers, Rod Bartlett and the authors of ACES II are tentatively planning a fourth ACES II, and ab initio quantum chemistry workshop, to be held in June, at the University of Florida, Gainesville, FL. Through a cooperative arrangement with IBM, the workshop will be conducted on the new IBM 39H workstations. he tuition for the three and one-half day course is $500. Housing will be available at the Reitz Union hotel on campus at $30-40 a day. The intent of this message is to inquire whether there is sufficient interest to finalize the dates of the proposed workshop. Attendance is limited to 20 people. If interested, please contact aces2@qtp.ufl.edu." Denise Lindsay lindsay@qtp.ufl.edu From Jeffrey.Gosper@brunel.ac.uk Wed May 15 05:53:03 1996 Received: from ceres.brunel.ac.uk for Jeffrey.Gosper@brunel.ac.uk by www.ccl.net (8.7.1/950822.1) id FAA19680; Wed, 15 May 1996 05:00:49 -0400 (EDT) Received: from chem-pc-18 (actually chem-pc-18.brunel.ac.uk) by ceres.brunel.ac.uk with SMTP (PP); Wed, 15 May 1996 09:59:33 +0100 Date: Wed, 15 May 1996 09:59:28 BST From: Jeffrey J Gosper Reply-To: Jeffrey.Gosper@brunel.ac.uk Subject: Re: Z-matrix generation To: chemistry@www.ccl.net Message-ID: Priority: Normal MIME-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII After Conor McMenamin's success in producing GridView as one of his final year undergraduate projects (see http://www.brunel.ac.uk/depts/chem/ch241s/re_view/tagon.htm) and the imminent (free) release of Re_View by SoftShell to all individuals (see http://www.brunel.ac.uk/depts/chem/ch241s/re_view/re_view.htm we are currently considering writing such a program which runs under Windows and would distribute it as freeware (the only matter stopping us is being able to find a little funding to cover Conor's expenses over the summer - any suggestions/contributions?). What features would people like to see in such a program? /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ Dr. Jeff Gosper Dept. of Chemistry BRUNEL University Uxbridge Middx UB8 3PH, UK voice: 01895 274000 x2187 facsim: 01895 256844 internet/email/work: Jeffrey.Gosper@brunel.ac.uk internet/WWW: http://http1.brunel.ac.uk:8080/~castjjg Re_View's Home page (A molecular display/animation/analysis program): http://http1.brunel.ac.uk:8080/depts/chem/ch241s/re_view/re_view.htm \/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/ From wipff@chimie.u-strasbg.fr Wed May 15 09:53:06 1996 Received: from chimie.u-strasbg.fr for wipff@chimie.u-strasbg.fr by www.ccl.net (8.7.1/950822.1) id JAA22425; Wed, 15 May 1996 09:15:08 -0400 (EDT) Received: from [130.79.34.112] (macboss.u-strasbg.fr [130.79.34.112]) by chimie.u-strasbg.fr (8.6.11/8.6.12) with SMTP id PAA00125 for ; Wed, 15 May 1996 15:11:38 +0100 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable X-Mailer: Eudora F1.5.1 Date: Wed, 15 May 1996 15:14:56 +0200 To: CHEMISTRY@www.ccl.net From: wipff@chimie.u-strasbg.fr (Georges WIPFF) Subject: EEC grant Concerns: candidates for a post-doct or PhD position. EEC grant. I am presently looking for an EEC candidate, either as a PhD student (for 2-3 years) or as post-doct (for 2 years). Theme of research: "Computer simulations on ion complexation and extraction by ionophores". Methods: quantum mechanics on model systems "in the gas phase" + molecular dynamics on complex systems in solution. Background: physical / theoretical chemisty. =46inancial support: EEC grant for 2-3 years (Ph-D) or 2 years (post-doct), following the EEC rules and requirements. Candidates must be from one of the 12 EEC countries (excluding France), without having stayed previously in France for more than 18 months. Age : less than 35. Timing: applications have to be sent by June - July to Bruxels. Planed starting date for the stage: January 1997. Applications: send a letter + CV to Prof. G. Wipff =46aculte de chimie 4, rue Blaise Pascal 67070 STRASBOURG CEDEX =46rance T=E9l=E9phone (33) 88.41.60 71 =46AX (33) 88.41.61 04 E-mail: wipff@crypt.u-strasbg.fr From wipff@chimie.u-strasbg.fr Wed May 15 10:19:29 1996 Received: from chimie.u-strasbg.fr for wipff@chimie.u-strasbg.fr by www.ccl.net (8.7.1/950822.1) id JAA22417; Wed, 15 May 1996 09:13:01 -0400 (EDT) Received: from [130.79.34.112] (macboss.u-strasbg.fr [130.79.34.112]) by chimie.u-strasbg.fr (8.6.11/8.6.12) with SMTP id PAA29994 for ; Wed, 15 May 1996 15:09:30 +0100 Message-Id: Mime-Version: 1.0 Content-Type: multipart/mixed; boundary="========================_15871754==_" X-Mailer: Eudora F1.5.1 Date: Wed, 15 May 1996 15:12:37 +0200 To: CHEMISTRY@www.ccl.net From: wipff@chimie.u-strasbg.fr (Georges WIPFF) Subject: EEC grant --========================_15871754==_ Content-Type: text/plain; charset="us-ascii" --========================_15871754==_ Content-Type: application/mac-binhex40; name="lettre_grant-EEC-E-mail.doc" Content-Disposition: attachment; filename="lettre_grant-EEC-E-mail.doc" (This file must be converted with BinHex 4.0) :&faPG(4bC5"RFQ&ZG#e&48-Y45eYB@PX!&G%3Nj08eG%!3!!!"J!!!!!!,$4rMF !)`!!!!!!!#3!!"N!!!!!!!!!!!%!!!!&rJ!!&[)!!!!!!!!%(`!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!$!!!&J!!$!!!&J!!%!!!!!!!%!!!!!!!%!!!$J!!%!i !%J!!%8B!!!!!%8B!!!!!%8B!!!!!%8B!#J!!%9!!%!!!%@!!!!!!%@!!9J!!%EB !H!!!%#!"*J!!%Li!)!!!%Ni!'!!!&4N!+J!!&8-"H!!!%!!!!!!"!!)!!"8C!!! !!"*Q!V-!!"8C!!!!!"8C!!!!!"Dl!$F!!"8C!!!!!"8C!!!!!"8C!!!!!"8C!!! !!"8C!!!!!"8C!!!!!!PeE(!*8h4bBA0LEh9bCb`JE@&j)$*N)#`J-6Nj0Jd098j *9N958dP845"-6e9*8b"339084995$84&)&088N&63Np98NF04Q&MG@adC5"NC5" MD'PYD@800#`JFR9P)%*XB@PcC5"3BA0MB@`00MF`0c!J8e45390#6e954b"$484 &@!e8MQb1F'K[EQ8J+$-c+5!i1#id-5if-#!h-3e'39JJ+$-c+5!i1#id-5if-5! `0!d*8(*[CLiJ4f9[FQGPFb"ADA"QCJe-B@*[FQ&dEfPbC5"NC5"0Ef51E'PcBA4 TEfiJ$@9d)&0TEA9XBA4TEfjc)%e[E)jMG@aKDA*PFbiJ$3P&,@eKD@`k)(GTF'C Q3'0bHA"d,R8YFh4bBA0LCbjQFJe3FQpQ,L"%,L"1,L"5C@PZD'peC(309@jTGQ9 bFfPdH5"[CL"8Gf9ZG'808#j2,L"#EhJJ-M%h$6Fe-$!J4@jcBfKPC'809'KP)%j PG'KPFQaKEQ4c$3e$EfjMCA*ZFcSJBf&ZC'PNBA4PFb"QEh)JB5"`Eh0d,@4[Bh3 JEh)J8'K%)("[FfPdD@pZ)#iJ489$)'GbB@jd,L!0$3e*)'&Y)("bCA0PER4XH5" XEfpVD@jR)'C[FL"KEL"&48-JBf&ZC'PNBA4P,#"PDA4SCA)JBA-JB5!J8'K%)(0 dG@4PER3J+'C[FL!b,6-JH@9KFR-T)'pb)'&c)("[Fh3YC'pMG#!SCQpb)$)JH@9 KFR-T,L!09'KPE@8JEfBJFQ9cC@&bBfJk)#*$Efe`GA4PFL"YEf4PE'PZCb"KEQ3 JFfPYG@aKG'P[ER-JEfiJD@pZ)'0[EA"XCAKKG'P[EL"KEQ3JCAKdFQ&MG'P[EL" LH5"TEfj[F'K[FQ9c)LiJ$5!06@9dD'pNFcSJ)(&eB@jdG@dJE@9MD'&ZD@0KE#" cG(9ND@9c)'pZ)'e[C'9X)(0jFh4PEA-J)QPZ)(4SC5"RBA-JF'KKFf8L)#XJE@p XC@0eE'&b)'4jEQ&YD@0c)(0TEA9XBA4TEfjc)'pZ)'0[EA"XCAJJFhPcG'9YFb" TEL"cEfaeG'P[ELiJ$8*KBfYRFQpeEQ3k)("SHA0TBf&X)#mJG'KPEh*PG'PMB@` JBfKPE@PcG(NZ)#!0$8CTEQ&ZBfPKE#"cGA"`Eh*d1L"&48-JCh*KER3JCQpb)$) Y-b"jC@&bFb!S8'JY4#NJEh)J-L"jC@&bFb!SF'pcG#eNEf0d+5`JCQpXE'phD@j R)(4SC5"&48-JFR9XCA-JB@jN)(*PFA9TFQ9YC@jdFbiJ3f&ZC'PNBA4PFb"YGA0 d)'*P)'CbEfdJEfjP)'pQ)(4SC5!a-L"&48-JBfpeER4bD@9c)#KPH'0XG@4TEQF J4R*KEQ0P+5`JGfPdD'peG#"SBACTEQFJFh4KH@9N)("bCACTEh9cE(NJD@iJ4R* KEQ0P)'C[FL"YEh*P)(4SB@iJ-6JJE@pZG'Kc,L!0$94TE@PZCcSJBA"`E'PMBA4 TEfjc)'KKGQ8JG'mJBQ8JFf9ZG#"LH5"+G@jP)#dJ5R9XH5"dEb"#FR9iC@ac,L" 3E'&ZC@3JFh4KFR4TEQFJC'&dC5"QEh)JG'KP)(0dB@GP1L"+B@jeBA*j)$%j16F Z)!d03A"`E'PMBA4TEfjc1L"cC@jN)(4[)&"bEfBZ)%FZ)>F'CQ$3dJ$@-H%AJ !!(X#iA`#iAd"J`,KK!,KCQpb)'%JF'pcG#eNEf0d)'pb)&"S4#"`Eh0TG'P[EJd k)#*$Efe`GA4PFMSJ)(&eB@jdG@dJE@9MD'&ZD@0MF`e"Cf8J1L"XCA0c)(4SB@i J-c8Z)'%JE'9dG'9b)#XJ3eBJ)#!04R*KEQ0P$5!J+!!%)J$!r!$F5%(#r!$F5%& #3G#"3HN"&Lm`#!![,[li6Ud*+LmZr[a1V4Gb)'lqr%)S!-NJE[li)&!LE[li)P% L85*4)#J!"#)!`2`!h%K"`[`!h%K"3N(3J8(T!8J!X!!!!!%)!%r[!"3J,[lm61i Fk2k3!%jH6R@3!%4[8f&XGQ&RC8ePFh0KCf8!!!"19J!!51F('$iZ!!iQEJ!)5-F J"e1!)&2PJ#m`#!K1V4[U1J")ab!(8i!J8q@!)(!)##"3+'J!2PQ2,`a1V3%D)"m m!%KYm(![$%kY'%*)aPQ2,`a1V3%D[*p2l`!-Cc4CMbm-6Ud"'L!I5-FL"e1")&2 PJ5"`'!JJ8$&!!$a)a5m&5-FJ"e1!,`![#dkY&@T2l`!-61iBi2rX6Pj1GBa9EQP aG@9)C@&NCA)!!!"19[pb51F2'$JZ!!j`!+%L*NK#"8M%)!46J#"Z!!JJ81@!)(! )##"3,@J!2[rk5-3J"&1!)'i!##"3jB![-!J)6UdEkJ!!!3!!!!%&!!!"(`!!!5! !!!&(!!!"5!!!!9J!!!&C!!!"EJ!!!B8!!!'d!!!"Y3!!!FS!!!)&!!!#*`!!!Ri !!!+)!!!$13!!!dS!!!1P!!!$V!!!"$!!!!3k!!!%B!!!"()!!!9L!!!&D3!!"G8 !!!AM!!!&rJ!!"K)!!!Ba!!!'-J!!"Md!!!C3!!!'8J!!"P-!!!CR!!!'G3!!"RB !!!Ch!!!'IJ!!"Rm!!!D!q[IclHRPiG[9cqh,am-!`J$#!-)!`J$#!-)!`J#m!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!+!%!!!KJ!!!!!'!!"3!F!%3!8!!!3"d! 4!"3!!"!(!"%!&3!!%!S!'3!9%J!B!!!5!!S%'3!9%J!3!!!5!!S!'3!9%J!`!!! 5!!F#%3!9!!!3"i)4!"8!!"!(J"%!&3!!%!S!'3!9%J!3!!!5!!F!!3!!!!!3"!! 3!"3!#K!)!!!`!!!!!$!V!!!"!!!!!4m!!!%J!!!"13!!!8F!!!&C!!!"EJ!!!B8 !!!'J!!!"Y3!!!FS!!!(R!!!#"3!!!LF!!!)p!!!#8J!!!Pm!!!*Y!!!#I3!!!Ri !!!,"!!!#`J!!!X-!!!-j!!!$S`!!!k8!!!3`!!!%A`!!"'!!!!9K!!!&BJ!!"G8 !!!A@!!!&q`!!"I`!!!Aq!!!'-[,Nf-QlVkqMSj@)L*9kHRTkHRT`CQC`F("`F(" `F("`F("`A!N!!!)K$!!2"3-3rZB4!&86!KF!#3!!!!!!!!!&!4$qjK%!94-#&`! *!!!!!!!!!!8$%2lQ%3"9%`)A!!d!!!!!!!!!"3)3rZB4!&86!KF2"3!""l`!!!! -!!!!!!!!!"$lk4(p[!m)!!)%R"BQ)!!!!!d!!!!!!!!!%2[T%Ifm&!&S$`J!!J5 F&LBJ!!!,!!!!!!!!!!8"%"@h%Ifm$`8!!32m)!!,!!!!!!!!!!8"%"@h%Ifm$`8 !!34J)!!0!!!!!!!!!!8"%"@h%Ifm&3$F$`8!!34J)!!!$J!!!5%-!!S&!4d"%"@ h%Ifm*!#d$`8!!34J)!!!#`!!!5%-!!S&!4!9Ya(p[!m&!!%$r#!!$3!!!5%-!!m &!4!9Ya(p[!m)!!)$r!4J)#!!!!d!!!%K$!!F"3%3!')4rE`2#!!#!e`6X#!!!#3 !!!!$!!!$!!!+"`!!!!!!!!!!!3$H!!!!!!!!"2i!!`!!"J!!!!!!!!!%rK!#rrm !!!!"!!!!!!%!!!!'%J!%!!!"!!!!"Ii!"3!!!!)!!`!%!!d!$J!2!"!!%J!8!"8 !&J!A!#%!)J3!"!%(!!I3"pF(i3IS"qd(p!If"rJ(rJJ%#lF69LC`*R)U@#U++T% UR5V0+YFjfcTq1U0qp(m0!!-!!!")!%J!!!!!!`d#'[rKrq3$+`)h!`F&H`2J!!) !!!")!%J!!!!!!`d#'J!#!!!!C!!!!!%!!3%"!!)!!5F2!!%!!3!!!!!!!!!!!!! !!!!)!"N"N!!!!!!!!%!!!!!!!!!!!!!"!!!!!!!!!!!!!!!!!!!!!%'J,QJ&L3D P"'i'T3!!!X85!)!"!!%!!8"N!!!!!!")!"J2,6T-BA0PFPGbDA4PFL!i!!S!!!! !!!-!!!!##%jPGb"CEh*V!!!!&!98D@ePF`!!!"8*5'9XGQ9dD@0KJ!%"!!!!!'` !!!"X!!D!!)!!!!!!E!!!!!!!+!!#!FX"r!!S!!)!qJ(m!$F9E'9dG(*P)'GbB@j d,89&3be)48P%!!e)BA*bH5"$B@aKD'&Z!!!05'&bFRNJ3f&XB@KKEJ!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!Bb!!!'8`!!"RJ!!!C rpZVU!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!,!!!")3`!$`8#%2f5%Ifm$`8!!34J)!!*!!! #)3`!$`8$%2lQ%3"9%`)A!`!!!!!!!!3I3!)!!!B!!!!!!!!!""m3![rr!!!!!3! !!!!!!!!!!!%!!!"$!!!!4!!!!%8!!!#l!!!![!!!!4N!!!%E!!!"N3!!!C)!!!( "!!!"`J!!!YF!!!,B!!!$5`!!!d`!!!0b!!!$F`!!!i-!!!19!!!$UJ!!!m%!!!2 )!!!$b3!!!q3!!!2j!!!$r!!!""i!!!3I!!%K$!!2!!%K$!!2!!%K$!!2!!%K$!! 2!!)K$!!2!!%K$!!2!!)K$!!2!!%K$!!2!!)K$!!2!!%K$!!2!!%K$!!2!!%K$!! 2!!8K$!!2!!%K$!!2!!)K$!!2!!%K$!!2!!%K$!!2!!%K$!!2!!%K$!!2!!%K$!! 2!!%K$!!2!!%K$!!2!!%K$!!2!!%K$!!2!!%K$!!2!!%K$!!2!!%K$!!2!!%K$!! 5!!%K$!!2!!!"!!!!"S!!"!!!!3!!!!Bb!!!'I`!&!!F!!!!#!!-!"!!0!!i!$`! 3!")!&!!9!"B!&`!K!#)%!!3""`!(d!IA"q%(k!IY"r3(pJIi"ri)"!Zh%eBQF#C b+PJULLU4+TdUc5VA1GXkIMUMI[4r$3!$!!!!5!")!!!!!!-0!KVriIrN!bX#0`- ("AX$i!!#!!!!5!")!!!!!!-0!KS!!J!!!'3!!!!"!!%"!3!#!!%R$`!"!!%!!!! !!!!!!!!!!!!!#!!C!C!!!!!!!!"!!!!!!!!!!!!!!3!!!!!!!!!!!!!!!!!!!!" "S#jS"BN'T34Z"U8!!!,&%J#!!3!"!!&!C!!!!!!!5!!B$bdk6'&cCA*AFQPdCA) J1!!+!!!!!!!V!!!!!!G$D'PMB@G[!!!!!JK1CAFJ@@pbD`!!!!-'4f9ZCACK!!! !"!C0EfjKBfm!!!!0$9TKF'BJ4'PZCf*KG(-!!!!1"d*[EfYYB@i!!!!2%NiJ5'9 XGQ9dD@0K)%jKFR*[G`!!!"!)8'&XBA4TEQm!!!!5$9TKF'BJ3fKKEQ0PFRN!!!! 8"94TE@9c!!!!&3P)C@afCA4TBf%!!!!@"d0[GA*TCA)!!!!A"P0jE@*[E!!!!#% ,3ACKER3J4f&bC'8!!!!L%NjPGb"$C@jdGA*j)&0MD'aLD`!!"!!)9'9XCA4PH(3 !!!3"$N0XEh0PC%0KF(4TEfib!!!(!!e-G@0TC'%J3R*TCfKd!!!(d!p(BA*KE@p ZC#"1BA*bEhF!!!IA#%4PE("SD@&Z!!!(i3e-G@*KE'PZ)%GbBA"S!!!(k!G0B@0 SD@jP!!!(l3K1B@4TB@jZC3!!"r336faN)%9ZCfaTFfJJ9'9iG!!!"rB%6fjjH!! !"rJ'6hKQEh*N!!!(rJ96GfPZC`!!#!3%@Q9KE!!!#lF-C9G[FQaN)&4TCfKd!!! 69JG89&P'Efjd!!!QF!P&Fh"j)&0KER-!!#Cb$N9cF(NJ8f&ZFb"#EfaN!!!U@!K ,E'&ZCb"09!!!+SS18f0bDA"d)%e8)%*[E'3!!#U4%dpXC#"&EQGXDA0S)&4PH(3 J693!!#UG$djPGb"#CA*[E'PZB5"09!!!+Xd83QpNEfjT)%e8)&9XG(*K)%*[E'3 !!#VA'%&bD@&X)%e8)%0[EQ4PER0PC#"-D@GSG!!!1GX85'9XGQ9dD@0K)%0[EA" bCA0cC@3!!$Tq$dKPE(CPG'PMB5"#E'&MD`!!1U-B4fPXE#"6B@jc)%0[EQ4PER0 PC#"#EfaN!!"qp!9@9$-b-!!!I`d&9P3a-$$!!3%!!!!$F3!!!h%!"S!!J!!!!!0 a!!%!!!!S!!)"b`(m!#J!!J$k!I`"!!B&!K$pNMS#!@`!!!!!!!!!!3!!!"B!!!! e!!!!ZJ!!!,X!!!$0!!!!f!!!!5)!!!%e!!!"E3!!!@m!!!'3!!!!!C%!!!,#!!! #eJ!!!em!!!0Y!!!$F!!!!h%!!!0c!!!$G!!!!i)!!!1$!!!$`!!!!mF!!!2)!!! $qJ!!!rX!!!3H!!!%(`!#!!!#I!!!J!)!!!*q!!#!!J!!"K)!!!!#!!!#X`!!!!) !!!Ba!!!!!J!!!cJ!!)!#!!!'-J!!!!)!!!0L!!#!!J!!"Md!!)!#!!!$b!!!J!) !!!C3!!#!!J!!"!i!!!!#!!!'8J!!!!)!!!3[!!#!!J!!"P-!!!!#!!!&B!!!J!) !!!CR!!#!!J!!"HN!!)!#!!!'G3!!!!)!!!Ak!!#!!J!!"RB!!)!#!!!&l!!!!!) !!!Ak"3)!!J!!!8H!!!!#!!!'G`!!!!)!!!Cq!!!!!J!!!B5!!)!#!!!'I`!!!!) !!!)%J!!!!J!!"If!!!!h&@aPG(4bC5"RFQ&ZG#e&48-Y5%9*4!!05'&bFRNJ3f& XB@KKEJ!!$8KKFR*j)%0KE'&SB@i!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!Ve3!!: --========================_15871754==_-- From qipvigap@lgdx02.lg.ehu.es Wed May 15 10:53:06 1996 Received: from lgsx01.lg.ehu.es for qipvigap@lgdx02.lg.ehu.es by www.ccl.net (8.7.1/950822.1) id KAA22736; Wed, 15 May 1996 10:16:03 -0400 (EDT) Received: from lgdx02.lg.ehu.es by lgsx01.lg.ehu.es (4.1/4.7 ) id AA24415; Wed, 15 May 96 16:02:49 +0100 Received: from lcmx94.lc.ehu.es by lgdx02.lg.ehu.es (5.65/4.7) id AA02559; Wed, 15 May 1996 16:06:29 +0100 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 15 May 1996 16:06:41 +0000 To: chemistry@www.ccl.net From: qipvigap@lgdx02.lg.ehu.es (Pablo Vitoria) Subject: Transition metals in MOPAC Hi, I've used MOPAC 6.0 for some calculations on organic molecules. But now I'd like to calculate energies and molecular orbitals of large inorganic molecules containing W, Mo, V or Nb atoms (polyoxoanions).I know these kind of calculations can be done with EH methods. But I cannot find any parameters for those heavy atoms for any of the semiempirical methods used by MOPAC. Can anybody help pointing to some literature about the subject or suggesting the use of other programs or methods for that kind of molecules? Besides, I'd like to calculate the nteraction of those anions with aromatic rings, to compare the theoretical results with the crystal structure of some compounds. Can this be done with MOPAC? Thank you very much for any help. Pablo -------------------------------------------------------------------------------- Pablo Vitoria Garcia Departamento de Quimica Inorganica, Facultad de Ciencias Universidad del Pais Vasco (UPV/EHU) Apartado 644, E-48080 Bilbao SPAIN Phone: +34 4 4647700 Ext. 2450 ---------------------------------------------------------------------------- ---- From EABCM3@jazz.ucc.uno.edu Wed May 15 11:53:08 1996 Received: from jazz.ucc.uno.edu for EABCM3@jazz.ucc.uno.edu by www.ccl.net (8.7.1/950822.1) id LAA23840; Wed, 15 May 1996 11:47:17 -0400 (EDT) From: Received: from jazz.ucc.uno.edu by jazz.ucc.uno.edu (PMDF V5.0-4 #11893) id <01I4QCN53OE894EKA3@jazz.ucc.uno.edu> for chemistry@www.ccl.net; Wed, 15 May 1996 10:47:06 -0600 (CST) Date: Wed, 15 May 1996 10:47:06 -0600 (CST) Subject: peptide bond strength To: chemistry@www.ccl.net Message-id: <01I4QCN53Y1E94EKA3@jazz.ucc.uno.edu> X-VMS-To: IN%"chemistry@www.ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT dear netters, I need data on the energy of a typical peptide bond,I do not want just the average C_N bond strength, Thank You Ed Boudreaux From huang@nissan.wavefun.com Wed May 15 13:53:08 1996 Received: from volvo.wavefun.com for huang@nissan.wavefun.com by www.ccl.net (8.7.1/950822.1) id NAA24680; Wed, 15 May 1996 13:45:54 -0400 (EDT) Received: by volvo.wavefun.com (931110.SGI/930416.SGI) for chemistry@www.ccl.net id AA26810; Wed, 15 May 96 10:45:05 -0700 Received: from nissan.wavefun.com(198.147.95.2) by volvo.wavefun.com via smap (V1.3) id sma026807; Wed May 15 10:44:58 1996 Received: by nissan.wavefun.com (931110.SGI/940406.SGI.AUTO) for @volvo.wavefun.com:qipvigap@lgdx02.lg.ehu.es id AA02333; Wed, 15 May 96 10:43:55 -0700 From: "Wayne Huang" Message-Id: <9605151043.ZM2331@nissan.wavefun.com> Date: Wed, 15 May 1996 10:43:46 -0700 In-Reply-To: qipvigap@lgdx02.lg.ehu.es (Pablo Vitoria) "CCL:M:Transition metals in MOPAC" (May 15, 4:06pm) References: Reply-To: huang@wavefun.com X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: chemistry@www.ccl.net, qipvigap@lgdx02.lg.ehu.es (Pablo Vitoria) Subject: Re: CCL:M:Transition metals in MOPAC Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii On May 15, 4:06pm, Pablo Vitoria wrote: > Subject: CCL:M:Transition metals in MOPAC > Hi, > > I've used MOPAC 6.0 for some calculations on organic molecules. But now I'd > like to calculate energies and molecular orbitals of large inorganic > molecules containing W, Mo, V or Nb atoms (polyoxoanions).I know these kind > of calculations can be done with EH methods. But I cannot find any > parameters for those heavy atoms for any of the semiempirical methods used > by MOPAC. > Can anybody help pointing to some literature about the subject or > suggesting the use of other programs or methods for that kind of molecules? > Besides, I'd like to calculate the nteraction of those anions with > aromatic rings, to compare the theoretical results with the crystal > structure of some compounds. Can this be done with MOPAC? > > Thank you very much for any help. > > Pablo > Hi, Pablo: Regarding your inquiry about semiempirical methods on transition metals, Spartan PM3(tm) method can provide the capability for your TM modeling. This module has been actively under development for three years now, along with our DFT module, aiming to provide tools for transition metals modeling. Currently PM3(TM), which includes d-orbitals, has parameters for total of 15 d transition metals (Ti, Cr, Mn, Fe, Co, Ni, Cu, Zr, Mo, Rh, Pd, Hf, Ta and W) plus Gd from La series. In addition to PM3(tm), the PM3 module has been added additional parameters. Boron and Calcium, for the first time, are available in PM3 method. Moreover, as some of you are aware, the well-known problem within PM3 model - non-bonded hydrogen are too attractive - has bee coorected by introducing a repulsive term between non-bonded hydrogens into the PM3 energy expression. This correction is a default in PM3(tm) and Option keyword "HHon" in PM3 module. Hope this helps! --Wayne -- +---------------------------------------------------------------+ | Wayne Huang, Ph.D. | 18401 Von Karman, Suite 370 | | Computational Chemist | Irvine, California 92715 | | Wavefunction, Inc. | 714-955-2120 <> 955-2118(fax)| | huang@wavefun.com | Web: http://www.wavefun.com | +---------------------------------------------------------------+ From owner-chemistry@ccl.net Wed May 15 18:53:09 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id RAA26877; Wed, 15 May 1996 17:54:17 -0400 (EDT) Received: from exit1.i-55.com for consultant@i-55.com by bedrock.ccl.net (8.7.1/950822.1) id RAA22420; Wed, 15 May 1996 17:54:15 -0400 (EDT) Received: from consultant.i-55.com ([204.27.97.63]) by exit1.i-55.com (8.6.12/8.6.9) with SMTP id QAA27000; Wed, 15 May 1996 16:32:12 -0500 Message-ID: <319A4C58.543C@i-55.com> Date: Wed, 15 May 1996 16:27:52 -0500 From: Steve X-Mailer: Mozilla 2.0 (Win95; U) MIME-Version: 1.0 To: consultant@i-55.com Subject: Information You Requested Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Thank you very much for your inquiry. Below is a detailed explanation on how our ad would work. I have personnaly made over $25,000 in my first sixty days with this program. ***************************************************************************** "MARKET-IT-EASY" (TM) Business Pack is a collection of royalty-free programs for Windows 3.1 or 95, which you could use as SOURCES OF INCOME or PROMOTIONAL MATERIALS for your existing business. Make thousands of dollars for life with these 5 programs! Recopy and re-sell each of them for $7, $10, $15, $20 or more. It's an instant software money making business for you. Do you have your own business now? Then, offer these programs to your prospective customers for FREE (but charge them a shipping and handling fee of $5.00 only). Enclose the advertising material of your main business when fulfilling/shipping orders of these FREE SOFTWARES. By doing this, your advertising expenses are always gained back immediately (because of the $5.00 S & H fee), as you present your business on a direct-mail basis. FEATURES: 1. Each program is executable in diskettes (except program #5); no hard drive installation is needed to explore them. 2. Interactive and fully enjoyable with colorful graphics. 3. Executable in Windows 3.1 or 95. 4. Very easy to recopy. 5. VERY EASY TO RE-SELL! KEEP THEM, SHARE THEM, OR RE-SELL THEM FOR PROFIT... it's guaranteed you'll: 1. Gain thousands of business ideas from these programs. 2. Save hundreds of dollars from FREE magazines & catalogs. 3. Find hundreds of sources of capital for business. 4. Save hundreds of cash solving problems of your computer. 5. EARN UNLIMITED CASH TODAY as an INSTANT SOFTWARE MAKER FOR LIFE! (Be sure to have a back-up of the master copies. So, you could re-copy the programs for the rest of your life.) TITLES: Diskette #1: "Money-Making Tips, Tricks, and Business Tools in the Info Hi-way" Diskette #2: "Money Sources for Small Business" Diskette #3: "101 Free Magazine & Catalog Subscriptions for Computers" Diskette #4: "InfoDisk 500" (500 pages of business ideas which you could reprint and re-sell in hard copy or printed forms) Diskette #5: "First-Aid" (Let this program resolve your computer problems when they arise!). PACKAGE PRICE: $39.00 - That's $7.80 only per program. Please send $43.00 ($39.00 + $4.00 shipping and handling fee) in the form of PMO or personal check, or COD (COD Orders add an additional $7.00 for a total of $50.00) Steven Ulery Market-It-Easy Biz Pack 201 North 5th Suite 415 Ponchatoula, LA 70454-0415 Make your first BIG INCOME this 1996 with these easy to copy and easy to sell programs! Please send your order now. **************************** TEL: (504)386-2629 EMAIL: consultant@i-55.com From sxr224@anugpo.anu.edu.au Wed May 15 19:53:12 1996 Received: from anugpo.anu.edu.au for sxr224@anugpo.anu.edu.au by www.ccl.net (8.7.1/950822.1) id TAA27326; Wed, 15 May 1996 19:27:57 -0400 (EDT) Received: from surya.anu.edu.au (surya.anu.edu.au [150.203.193.135]) by anugpo.anu.edu.au (8.6.12/8.6.12) with SMTP id JAA13880 for ; Thu, 16 May 1996 09:27:55 +1000 Message-Id: <199605152327.JAA13880@anugpo.anu.edu.au> Comments: Authenticated sender is From: "Shoba Ranganathan" To: chemistry@www.ccl.net Date: Thu, 16 May 1996 09:09:41 +0000 Subject: CCL: strychnine coordinates Reply-to: Shoba.Ranganathan@anu.edu.au Priority: normal X-mailer: Pegasus Mail for Windows (v2.23) Hi, Can anyone send me the coordinates for strychnine: xyz, PDB, internal coords are OK. Thanks Shoba =========================================================== Dr. Shoba RANGANATHAN Computational Mol Biology & Drug Design Group Div. of Biochemistry & Mol. Biology John Curtin School of Medical Research Australian National University Tel: +616-279-8301 Canberra ACT 0200 Fax: +616-249-0415 Australia. email:Shoba.Ranganathan@anu.edu.au ---------------------------------------------------------- From sxr224@anugpo.anu.edu.au Wed May 15 19:56:51 1996 Received: from anugpo.anu.edu.au for sxr224@anugpo.anu.edu.au by www.ccl.net (8.7.1/950822.1) id TAA27334; Wed, 15 May 1996 19:30:29 -0400 (EDT) Received: from surya.anu.edu.au (surya.anu.edu.au [150.203.193.135]) by anugpo.anu.edu.au (8.6.12/8.6.12) with SMTP id JAA14379 for ; Thu, 16 May 1996 09:30:28 +1000 Message-Id: <199605152330.JAA14379@anugpo.anu.edu.au> Comments: Authenticated sender is From: "Shoba Ranganathan" To: chemistry@www.ccl.net Date: Thu, 16 May 1996 09:12:15 +0000 Subject: Homology Modelling question Reply-to: Shoba.Ranganathan@anu.edu.au Priority: normal X-mailer: Pegasus Mail for Windows (v2.23) Hi, I require references for the limits of homology modelling, as well as the percentage of sequence identity (in case I am unable to locate the reference). Could you please reply direct to me? I will summarize if there is sufficient interest. Cheers Shoba =========================================================== Dr. Shoba RANGANATHAN Computational Mol Biology & Drug Design Group Div. of Biochemistry & Mol. Biology John Curtin School of Medical Research Australian National University Tel: +616-279-8301 Canberra ACT 0200 Fax: +616-249-0415 Australia. email:Shoba.Ranganathan@anu.edu.au ----------------------------------------------------------