(Version 19.02.13)

Copyright © by Todd A. Keith
1997-2019 (

Some References Related to AIMAll (Version 19.02.13)

Citation of AIMAll:

If results from "AIMAll (Version 19.02.13)" are used in publications or for other reasons, please use the following citation:

     AIMAll (Version 19.02.13), Todd A. Keith, TK Gristmill Software, Overland Park KS, USA, 2019 (

Some Books About QTAIM:
Some Review Articles About QTAIM:
Atomic Integration Algorithms Used in AIMAll:
Topology of the Electron Density Distribution:
Atomic Contributions to Molecular Dipole Moments, Polarizabilities and Other Molecular Dipole Moment Derivatives:
Atomic Volumes:
Virial-Based Atomic Energies:
Interacting Quantum Atoms (IQA):
Magnetic Response Properties:
Electronic Localization and Delocalization Properties:
Approximation (for Electron-Correlated Methods) of Two-Electron Density Matrices in Terms of Natural Orbitals of One-Electron Density Matrices:
Contour and Isosurface Methods:
Source Function for the Electron Density:
QTAIM Analyses of Effective Core Potential Based Wavefunctions
Topological Analysis of the Laplacian of the Electron Density
TWOe Program
Covalent Radii
Non-covalent Interaction (NCI) Plots
Total Electrostatic Potential Distribution on an IsoDensity Surface
Test and Example Wavefunction Files Generated Using Gaussian 03, Gaussian 09, Gaussian 16, GaussView 5.0.9 and GaussView 6.0.16:

Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.

GaussView 6.0.16, Roy D. Dennington, Todd A. Keith and John M. Millam, Semichem, Inc., 2016


Copyright © 1997-2019 by Todd A. Keith