From smb@smb.chem.niu.edu Fri Sep 26 00:26:43 1997 Received: from cz2.chem.niu.edu for smb@smb.chem.niu.edu by www.ccl.net (8.8.3/950822.1) id AAA17255; Fri, 26 Sep 1997 00:09:56 -0400 (EDT) Received: from cz.chem.niu.edu by cz2.chem.niu.edu via SMTP (920330.SGI/920502.SGI.AUTO) for CHEMISTRY@www.ccl.net id AA15471; Thu, 25 Sep 97 15:57:00 -0500 Received: from smb.chem.niu.edu by cz.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @cz2.chem.niu.edu:CHEMISTRY@www.ccl.net) id AA18181; Thu, 25 Sep 97 16:11:48 -0500 Received: by smb.chem.niu.edu (940816.SGI.8.6.9/940406.SGI) for CHEMISTRY@www.ccl.net id QAA29300; Thu, 25 Sep 1997 16:10:03 -0500 Date: Thu, 25 Sep 1997 16:10:03 -0500 From: smb@smb.chem.niu.edu (Steven Bachrach) Message-Id: <199709252110.QAA29300@smb.chem.niu.edu> To: CHEMISTRY@www.ccl.net Subject: ECCC4 Abstracts due Tomorrow! One last notice that the deadline for submitting an abstract for the Fourth Electronic Computational Chemistry Conference (ECCC-4) is tomorrow! Full details on the conference can be found at http://hackberry.chem.niu.edu/ECCC4 The conference is free of charge to all, and we hope that all computational chemists, broadly defined, will participate. Steve on Behalf of the Scientific Organizing Committee of ECCC4 Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802 From philfen@dabulls.chem.wisc.edu Fri Sep 26 00:48:23 1997 Received: from dabulls.chem.wisc.edu for philfen@dabulls.chem.wisc.edu by www.ccl.net (8.8.3/950822.1) id AAA17294; Fri, 26 Sep 1997 00:14:40 -0400 (EDT) Received: by dabulls.chem.wisc.edu (950215.SGI.8.6.10/940406.SGI.AUTO) for chemistry@www.ccl.net. id SAA05163; Thu, 25 Sep 1997 18:19:53 -0500 From: "Peter Hilfenhaus" Message-Id: <9709251819.ZM5161@dabulls.chem.wisc.edu> Date: Thu, 25 Sep 1997 18:19:47 -0500 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@www.ccl.net Subject: Summary of Rh basis set Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Here the summary about my Rh basis set question: Thanks to Qiang Cui, John Waite, Kerwin Dobbs, Gustavo A. Mercier,Jr. and Nathalie Godbout for their responses!!!!!!! Peter ********* Two days ago I posted the following question to the list: Hi CCL-people, I performed a study (geometry optimization) of Rh complexes using B3LYP/LANL2DZ in Gaussian 94. Now I want to verify my results using a larger basis set at the Rh center. Since simple uncontraction of (341/321/31) in LANL2DZ might not be an appropriated way to get a larger basis set I would like to ask for suggestions, experiences and references about larger basis sets for Rh!! Please respond directly to: philfen@chem.wisc.edu I 'll post a summary. Peter ********* From: qiang@euch4e.chem.emory.edu Try the following: rh ecp-28-mwb rh 28-mwb 6s5p3d # BASISSET FOR RH-ECP(WB) Theor.Chim.Acta 1990,77,123 s 3 1.00 7.91774400 -2.41557750 6.84120700 3.09873820 2.95984000 0.28212560 s 1 1.00 1.33434100 1.00000000 s 1 1.00 0.59881000 1.00000000 s 1 1.00 0.12189400 1.00000000 s 1 1.00 0.04945200 1.00000000 s 1 1.00 0.01600000 1.00000000 p 2 1.00 4.13607900 -3.34435450 2.94628100 3.70374400 p 2 1.00 1.12230400 0.74622580 0.66617700 0.26988330 p 1 1.00 0.36574300 1.00000000 p 1 1.00 0.07668600 1.00000000 p 1 1.00 0.02417000 1.00000000 d 4 1.00 7.03289200 -0.01616040 2.30981900 0.27639870 0.99822800 0.48500260 0.41705700 0.39301990 d 1 1.00 0.16444700 1.00000000 d 1 1.00 0.05500000 1.00000000 # RH MEFIT,WB Q=17 Theor.Chim.Acta 1990,77,123 rh-ecp-mwb 4 28 1 2 1.00000000 0.00000000 2 2 11.72000000 225.34775353 2 5.82000000 32.82318898 2 2 10.42000000 158.70941159 2 5.45000000 26.44410049 2 2 8.82000000 62.75862572 2 3.87000000 10.97871947 2 2 12.31000000 -30.09345572 2 6.16000000 -5.21848192 ********* From: John Waite Dear Peter, The best bases for DFT calculations are those from DGauss, you can pick them up from CCL's FTP anonymous account under pub/chemistry. Good luck, John ********* From: dobbskd@esvax.dnet.dupont.com Peter, Check out the ECP's from the Stuttgart group: http://www.theochem.uni-stuttgart.de/ Regards, Kerwin ********* From: "Gustavo A. Mercier Jr" Hi! I would steer you away from the LANLXX basis sets. As of the last time I checked this basis set (about 4 years ago) there were problems. Some of these were discussed in the CCL. Check out basis set developed by Cundari who has also discussed the topic in this List. Sorry, but I don't have my ECP references with me now. Get back to me if you are unable to track Cundari's work. Bye! ********* From: Nathalie Godbout Hello, I did optimize an AE Rh basis set for DFT calculations. You can get it on the web at PNL (http://www.emsl.pnl.gov:2080/cgi-bin/run-bsform-post) The contraction pattern is (633321/53211/531). You can decontracted it further to make it what you want. Nathalie -- ---------------------------------------------------- Peter Hilfenhaus University of Wisconsin 1101 W. University Avenue Madison, WI 53706, U.S.A. ---------------------------------------------------- From martin@qtp.ufl.edu Fri Sep 26 01:26:44 1997 Received: from qtp.ufl.edu for martin@qtp.ufl.edu by www.ccl.net (8.8.3/950822.1) id AAA17338; Fri, 26 Sep 1997 00:39:33 -0400 (EDT) Received: from visi2.qtp.ufl.edu by qtp.ufl.edu (SMI-8.6/SMI-SVR4) id UAA22278; Thu, 25 Sep 1997 20:09:49 -0400 Received: by visi2.qtp.ufl.edu (SMI-8.6/SMI-SVR4) id UAA01013; Thu, 25 Sep 1997 20:10:24 -0400 Date: Thu, 25 Sep 1997 20:10:24 -0400 Message-Id: <199709260010.UAA01013@visi2.qtp.ufl.edu> From: Charles & To: cramer@pollux.chem.umn.edu (Christopher Cramer) Cc: chemistry@www.ccl.net Subject: CCL:M:Charges and dipole moments (fwd) In-Reply-To: <199709251941.OAA25207@pollux.chem.umn.edu> References: <199709251941.OAA25207@pollux.chem.umn.edu> Re below discussion on charges: > > Quite the contrary -- a charge model can do better than the underlying > wave function if it is DESIGNED to do so (what we have coined a Class IV > charge model). The CM1 charge model (reference Storer, J. W.; Giesen, D. > J.; Cramer, C. J.; Truhlar, D. G. " Class IV Charge Models: A New > Semiempirical Approach in Quantum Chemistry" J. Comput.-Aid. Mol. Des. > 1995, 9, 87. available on the web at > http://www.ibc.wustl.edu/jcamd/278/paper.html) is a mapping procedure that > takes lower quality charges (e.g., semiempirical ZDO Mulliken) and converts > them to very high-quality charges that reproduce experiimental dipole > moments better than the expectation value of the dipole moment operator > acting on the semiempirical wave function. > It is very interesting that this can be done. I am curious if anyone has tried to fix up the semiempirical dipole moment operator rather than the charges themselves. After all, an exact semiempirical dipole moment operator should really be parameterized to include corretaion effects. With Best Regards Chuck Martin ---------------------------------------------------------- Charles H. Martin Quantum Theory Project University of Florida Gainesville, FL 32606 martin@qtp.ufl.edu ---------------------------------------------------------- From clemendot@pegase.total.fr Fri Sep 26 12:26:49 1997 Received: from pegase.total.fr for clemendot@pegase.total.fr by www.ccl.net (8.8.3/950822.1) id MAA20205; Fri, 26 Sep 1997 12:04:01 -0400 (EDT) Received: (from clemendot@localhost) by pegase.total.fr (8.6.8/8.6.6) id SAA03764; Fri, 26 Sep 1997 18:03:52 +0200 From: "clemendot au CERT/TRD tel: +33 (0)2.35551482" Message-Id: <199709261603.SAA03764@pegase.total.fr> Subject: thermodynamical data request. To: chemistry@www.ccl.net Date: Fri, 26 Sep 97 18:03:52 METDST Cc: francois.hutschka@total.com Mailer: Elm [revision: 70.85] Dear All, I'm looking for thermodynamical data on inorganic compounds. So the question is: does anyone know DeltaH, DeltaG, DeltaS as a function of T for: Nickel, Cobalt, Ni(CO)4, Co(CO)4, Co9S8, Ni2S3, NiO, CoO. Thank you in advance for the informations. Very best regards Sylvain Clemendot PS: I know the JANAF is one of the best book for this, but I cannot access it right now. From BRYAN.MARTEN@spcorp.com Fri Sep 26 14:26:50 1997 Received: from sp2.spcorp.com for BRYAN.MARTEN@spcorp.com by www.ccl.net (8.8.3/950822.1) id NAA20754; Fri, 26 Sep 1997 13:42:13 -0400 (EDT) Received: by sp2.spcorp.com id AA21144 (InterLock SMTP Gateway 3.0 for chemistry@www.ccl.net); Fri, 26 Sep 1997 13:42:07 -0400 Received: by sp2.spcorp.com (Internal Mail Agent-1); Fri, 26 Sep 1997 13:42:07 -0400 Mime-Version: 1.0 Date: Fri, 26 Sep 1997 13:40:23 -0400 Message-Id: <0002C326.1322@inet.spri.sp.com> From: BRYAN.MARTEN@spcorp.com (BRYAN MARTEN) Subject: electrophilicity -> drug potency? To: chemistry@www.ccl.net Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Description: cc:Mail note part Dear CCLers, Has anyone looked at how electronic properties of electrophilic ligands involved in enzymatic nucleophilic attack are correlated to biological activity? One can imagine having limited computational resources yet posessing a series of compounds containg a variety of electron-withdrawing groups near an electrophilic atom, which gets attacked by a nucleophile in an enzyme, and attempting to correlate properties of the ligand (possibly only properties pertaining to the point of attack) with the strength of the bond to the enzyme's nucleophile and therefore to a piece of the overall in vitro potency of each ligand. Contributions to potency from nonbonded interactions and other sources would be treated separately. The idea is that, since the nucleophile is always the same and the electrophiles are the only things changing, can you get away with only computing properties of the electrophile (which properties?) and still expect get reasonable correlations to relative bond energies and then hopefully to a piece of their relative binding affinities? A search of the CCL archives reveals that a similar question was posed here about 2.5 years ago but I'm told no responses were received. Bryan Marten, PhD Schering-Plough Research Institute