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 <lcallen -AatT- Princeton.EDU> 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 <kyn -AatT- camd.sooongsil.ac.kr>
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 <lasse -AatT- lhe.dina.kvl.dk>
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" <yvonne.c.martin -AatT- abbott.com>
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 <giulio -AatT- indigo.farma.unimi.it>
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" <a.oganov -AatT- ucl.ac.uk>
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" <ss -AatT- CLEMSON.EDU>
As you may be aware, Rappe and Goddard have a widely used method for
calculating partial charges using electronegativity equalization:
-AatT- 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 <cho -AatT- TC.Cornell.EDU>
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 <elcana -AatT- iqm.unicamp.br>
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" <teppen -AatT- pilot.msu.edu>
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 <jmmckel -AatT- ibm.net>
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 <perlstein -AatT- chem.chem.rochester.edu>
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 <kyn -AatT- camd.sooongsil.ac.kr>
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.
-----------------------------------------------