From chemistry-request@www.ccl.net Sat Apr 10 13:52:55 1999 Date: Sat, 10 Apr 1999 13:52:40 -0400 (EDT) From: Artem Masunov Reply-To: Artem Masunov To: chemistry@www.ccl.net Subject: Summary: Atomic charges from electronegativities Dear CCLers, The large number of responses indicate significant interest in empirical atomic charges. Many thanks to all of you who replied to my question. I am especially grateful to Prof. Lealand Allen for useful discussion on the phone giving a historical perspective of the electronegativity concept and his own method for reproducing ab initio charges from orbital electronegativities. The method was published in Vol. 1 of Encyclopedia of Computational Chemistry (Ed. P. v. R. Schleyer et al., Wiley, 1998) and the code is yet to appear on the web (http://www.princeton.edu/~allengrp/). I also regret I was not able to get back to Ky-Youb Nam, as emails bounce with the error: Host unknown Here is the summary. Artem ------------The original question was:--------- Dear CCLers, Is there any FORTRAN code for calculation of atomic charges in molecules based on electronegativities (or any other empirical rules)? I will appreciate any hints. ------------The replies I got were:------------ From: Lasse Hemmingsen Try to look at charge equilibration methods/fluctuating charge methods, e.g. - Rappe and Goddard, 1991 in JCP or JPC (I don't have the exact reference here) - Rick, Stuart and Berne 1994, JCP, 101, 6141 (also search for other papers by the same authors) And you may find the volume 66, 1987 of Structure and Bonding interesting. It focuses on electronegativity. ----------------------------------------------- From: "Martin, Yvonne" You might be interested in Johnny Gasteiger's work. Look at PETRA http://www2.ccc.uni-erlangen.de/software/petra/index.html This is implemented in CORINA, a program that calculates coordinates and partial atomic charges from a structure diagram. Very fast and seems to be very good. ----------------------------------------------- From: Giulio Vistoli You can find a C code to assign atomic charges using Gasteiger method in latest version of Babel source code (gastchg.c). ----------------------------------------------- From: "Artem R. Oganov" You can use GULP. This is a very versatile tool for theoretical investigation of crystals. Among many other options, it incorporates the so called "electronegativity equalization method" of W.Mortier et al. The code is free for academic research, its manual is on the Web : http://www.ch.ic.ac.uk/gale/Research/gman.html Do have a look at the manual page about this method. ----------------------------------------------- From: "Steven J. Stuart" As you may be aware, Rappe and Goddard have a widely used method for calculating partial charges using electronegativity equalization: @article{ rg91, author = "A. K. Rapp\'{e} and Goddard, III, W. A.", title = "Charge equilibration for molecular dynamics simulations", journal = JPC, volume = "95", pages = "3358-3363", year = 1991} I'm not sure if their code is public or not. ----------------------------------------------- From: Kwang-Hwi Cho Determination of net atomic charges using a modified partial equalization of orbital electronegativity method. J. Phys. Chem. 94, 4732 (1990) J. Phys. Chem. 94, 4740 (1990) ----------------------------------------------- From: Anselmo Elcana de Oliveira please look at - Huhhey, J.E. J. Phys. Chem. 1965, 69, 3284 - Neto, B.B., Scarminio, I.S., Bruns, R.E. J. Chem. Phys 1988, 89, 1887 - Neto, B.B., Bruns, R.E. J. Phys. Chem. 1990, 94, 1764 - Guadagnini, P.H., Bruns, R.E. J. Am. Chem. Soc. 1995, 117, 4144 - de Oliviera, A.E., Bruns, R.E. Spectrochim. Acta A 1999, to be published "CCl4: Mean Dipole moment derivatives and core electron binding energies" ----------------------------------------------- From: "Brian J. Teppen" There is the Qeq method by Rappe and Goddard (J. Phys. Chem. 95:3358 (1991)). I have tried it in commercial codes and it gives reasonable results (i.e., comparable to MP2 CHELPG estimates) for inorganics. There must be code available somewhere but I do not know where. It uses Sanderson's idea (Science 114:670 (1951)) for equilibrating electronegativities. ----------------------------------------------- From: John McKelvey Try running a CNDO/2 or INDO/2 calculation after first setting all atom Beta's to zero..... This is essentially Goddard's method... ----------------------------------------------- From: Jerome Perlstein check out the paper by Gasteiger and Marsili: Tetrahedron, 36, 3219-3228(1980). I don't recall if code is in that paper or not but the method is used frequently for getting empirical charges. ----------------------------------------------- From: Ky-Youb Nam In our lab., development atomic charge method based electronegativity for 8 years. Our method have been development for peptide and some sulfur "Determination of Net Atomic Charges Using A Modified Partial Equalization of Orbital Electronegativity Method. 1 . Application to Neutral Molecules As Models for Polypeptides" J. Physical Chemistry,94, 1990, 4732 "Determination of Net Atomic Charges Using A Modified Partial Equalization of Orbital Electronegativity Method. 2. Application to Ionic and Aromatic Molecules As Models for Polypetides" J. Physical Chemistry,94,1990,4740-4746 " An Empirical Method to Calculate Average Molecular Polarizabilities From The Dependence of Effective Atomic Polarizabilities on Net Atomic Charge" J. Am. Chem. Soc, 1993, 2005 Determination of Net Atomic Charges Using A Modified Partial Equalization of Orbital Electronegativity Method III. Application to Halogenated and Aromatic Molecules" J. Comp. Chem., 1993, 1482 Determination of Net Atomic Charge Using A Modified Partial Equalization of Orbital Electronegativity Method :4. Application to Hypervalent Sulfur-And-Phosphorus-Containing Molecules, J. Comp. Chem., 16, John- Wiley, 1995, 1011 Determination of Net Atomic Charges Using a Modified Partial Equalization of Orbital Electronegativity Method V. Application to Silicon-Containing Organic Molecules and Zeolites, Bull. Korean. Chem. Soc., 16, 915 - 923 <1995> Jae Eun Suk and Kyoung Tai No An Empirical Net Atomic Charge Calculation Method of Ligand-Metal Ion Complex, Bull. Korean Chem. Soc., 17, 120 - 123 (1996) You can download pdf file of paper that is published by bull. korean. chem. soc. from "http://www.kcsnet.or.kr" Please check above papers, If you want source file, please tell me. -----------------------------------------------