NBO 7.0 Program Citation
NBO 7.0. E. D. Glendening, J, K. Badenhoop, A. E. Reed,
J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou,
C. R. Landis, and F. Weinhold,
Theoretical Chemistry Institute, University of Wisconsin, Madison (2018).
New features of the NBO 7.0 Program
E. D. Glendening, C. R. Landis, and F. Weinhold,
"NBO 7.0: New Vistas in Localized and Delocalized
Chemical Bonding Theory,"
J. Comput. Chem. 40, 2234-2241 (2019).
Didactic Introductions to NBO Concepts
L. Suidan, J. K. Badenhoop, E. D. Glendening, and F. Weinhold,
"Common Textbook and Teaching Misrepresentations of Lewis Structures,"
J. Chem. Educ. 72, 583-586 (1995).
F. Weinhold,
"Chemical Bonding as a Superposition Phenomenon,"
J. Chem. Educ. 76, 1141-1146 (1999).
F. Weinhold and C. R. Landis,
"Natural Bond Orbitals
and Extensions of Localized Bonding Concepts",
Chem. Educ. Res. Pract. 2, 91-104 (2001).
F. Weinhold and R. A. Klein,
"What is a Hydrogen Bond? Resonance Covalency in
the Supramolecular Domain",
Chem. Educ. Res. Pract. 15, 276-285 (2014).
A. D. Clauss, S. F. Nelsen, M. Ayoub, J. W. Moore, C. R. Landis, and F. Weinhold,
"Rabbit Ears Hybrids, VSEPR Sterics, and Other Orbital Anachronisms",
Chem. Educ. Res. Pract., 15, 417-434 (2014).
C. R. Landis and F. Weinhold,
"The NBO View of Chemical Bonding", in, G. Frenking and S. Shaik (eds.),
The Chemical Bond: Fundamental Aspects of Chemical Bonding
(Wiley, 2014), pp. 91-120.
F. Weinhold, C. R. Landis, and E. D. Glendening,
"What is NBO Analysis and How is it Useful?"
Int. Rev. Phys. Chem. 35, 399-440 (2016).
E. D. Glendening, C. R. Landis, and F. Weinhold,
"Natural Bond Orbital Theory: Discovering Chemistry with NBO7,"
in, S. Grabowsky (ed.), Complementary Bonding Analysis
(de Gruyer, Amsterdam, 2021), pp. 129-156.
F. Weinhold, "The Path to Natural Bond Orbitals,"
Isr. J. Chem. 61 (2021).
[DOI: 10.1002/ijch.202100026]
E. D. Glendening and F. Weinhold,
"Pauling's Conceptions of Hybridization and Resonance in Modern Quantum Chemistry"
Molecules 26, 4110 (2021) [Chemical Bonding:
A Commemorative Special Issue Honoring Professor Linus Pauling].
Comparisons with Other Methods
MO, VB, QTAIM
F. Weinhold,
"Natural Bond Orbital Analysis: A Critical Overview of its
Relationship to Alternative Bonding Perspectives,"
J. Comp. Chem. 33, 2363-2379 (2012).
QTAIM
F. Weinhold, "Natural Bond Critical Point Analysis:
Quantitative Relationships between NBO-based and
QTAIM-based Topological Descriptors of Chemical Bonding,"
J. Comput. Chem. 33, 2440-2449 (2012).
F. Weinhold, P. v.R. Schleyer, and W. C. McKee,
"Bay-Type H...H 'Bonding' in Cis-2-Butene and Related Species:
QTAIM vs. NBO Description,"
J. Comput. Chem. 35, 1499-1508 (2014).
SAPT
F. Weinhold and E. D. Glendening, "Comment on
'Natural Bond Orbitals and the Nature of the Hydrogen Bond'"
J. Phys. Chem. A 122, 724-732 (2018).
EDA
F. Weinhold, "Rebuttal to the Bickelhaupt-Baerends Case
for Steric Repulsion Causing the Staggered Conformation of Ethane",
Angew. Chem. Intern. Ed. 35, 4188-4194 (2003).
C. R. Landis, R. P. Hughes, and F. Weinhold,
"Bonding Analysis of TM(cAAC)2 (TM = Cu, Ag, Au)
and the Importance of Reference State,"
Organometall. 34, 3442-3449 (2015).
Pseudo Jahn-Teller Theory
D. Nori-Shargh and F. Weinhold, "Natural Bond Orbital Theory
of Pseudo Jahn-Teller Effects," J. Phys. Chem. A 122,
4490-4498 (2018).
Natural Hybrid and Bond Orbitals
J. P. Foster and F. Weinhold, "Natural Hybrid Orbitals,"
J. Am. Chem. Soc. 102,
7211-7218 (1980).
Natural Atomic Orbitals and Natural Population
Analysis
A. E. Reed and F. Weinhold,
"Natural Bond Orbital Analysis of Near-Hartree-Fock Water Dimer,"
J. Chem. Phys. 78,
4066-4073 (1983);
A. E. Reed, R. B. Weinstock, and F. Weinhold,
"Natural Population Analysis,"
J. Chem. Phys. 83, 735-746 (1985).
Natural Localized Molecular Orbitals
A. E. Reed and F. Weinhold,
"Natural Localized Molecular Orbitals,"
J. Chem. Phys. 83, 1736-1740 (1985).
Resonance Natural Bond Orbitals
E. D. Glendening and F. Weinhold,
"Resonance Natural Bond Orbitals (RNBOs):
Efficient Semi-Localized Orbitals for Computing and
Visualizing Reactive Chemical Processes,"
J. Chem. Theory Comput. 15, 916-921
(2019)
Open-Shell NBO
J. E. Carpenter and F. Weinhold,
"Analysis of the Geometry of the Hydroxymethyl
Radical by the 'Different Hybrids for Different Spins'
Natural Bond Orbital Procedure"
J. Mol. Struct. (Theochem) 169,
41-62 (1988)
Natural Resonance Theory
E. D. Glendening and F. Weinhold,
"Natural Resonance Theory. I. General Formulation,"
J. Comp. Chem. 19,
593-609 (1998)
E. D. Glendening and F. Weinhold,
"Natural Resonance Theory. II. Natural Bond Order and Valency,"
J. Comp. Chem. 19,
610-627 (1998)
E. D. Glendening, J. K. Badenhoop, and F. Weinhold,
"Natural Resonance Theory. III. Chemical Applications,"
J. Comp. Chem. 19, 628-646 (1998)
E. D. Glendening, S. J. Wright, and F. Weinhold,
"Efficient Optimization of Natural Resonance Theory Weightings
and Bond Orders by Gram-Based Convex Programming,"
J. Comput. Chem. 40, 2028-2035 (2019)
E. D. Glendening, C. R. Landis, and F. Weinhold,
"Resonance Theory Reboot," J. Am. Chem. Soc.
141, 4156-4166 (2019)
Other NBO Keyword Options
Natural Bond-Bond Polarizability (NBBP):
H. E. Zimmerman and F. Weinhold, "Use of Hückel Methodology With
Ab Initio Molecular Orbitals: Polarizabilities and Prediction
of Organic Reactions,"
J. Am. Chem. Soc. 116,
1579-1580 (1994);
H. E. Zimmerman and F. Weinhold,
"Natural Bond-Bond Polarizability: A Versatile
Hückel-Like Electronic Delocalization Index,"
J. Org. Chem. 78, 1844-1850 (2013)
Natural Energy Decomposition Analysis (NEDA):
E. D. Glendening and A. Streitwieser,
"Natural Energy Decomposition Analysis - An Energy Partitioning
Procedure for Molecular Interactions with Application to Weak
Hydrogen-Bonding, Strong Ionic, and Moderate Donor-Acceptor Complexes,"
J. Chem. Phys. 100,
2900-2909 (1994);
E. D. Glendening,
"Natural Energy Decomposition Analysis: Explicit Evaluation of
Electrostatic and Polarization Effects with Application
to Aqueous Clusters of Alkali Metal Cations and Neutrals,"
J. Am. Chem. Soc. 118, 2473-2482 (1996);
G. K. Schenter and E. D. Glendening,
"Natural Energy Decomposition Analysis: The Linear
Response Electrical Self Energy,"
J. Phys. Chem. 100,
17152-17156 (1996)
Natural Steric Analysis (STERIC):
J. K. Badenhoop and F. Weinhold,
"Natural Bond Orbital Analysis of Steric Interactions,"
J. Chem. Phys. 107,
5406-5421 (1997)
J. K. Badenhoop and F. Weinhold,
"Natural Steric Analysis: Ab Initio Van der Waals Radii of Atoms and Ions,"
J. Chem. Phys. 107,
5422-5432 (1997)
Natural Chemical Shielding Analysis (NCS):
J. A. Bohmann, F. Weinhold, and T. C. Farrar,
"Natural Chemical Shielding Analysis of Nuclear Magnetic
Resonance Shielding Tensors
from Gauge-Including Atomic Orbital Calculations,"
J. Chem. Phys.
107, 1173-1184 (1997)
Natural J-Coupling Analysis (NJC):
S. J. Wilkens, W. M. Westler, J. M. Markley, and F. Weinhold,
"Natural J-Coupling Analysis: Interpretation of
Scalar J-Couplings in Terms of Natural Bond Orbitals,"
J. Am. Chem. Soc. 123, 12026-12036 (2001)
Natural Bond Critical Point Analysis (NBCP):
F. Weinhold,
"Natural Bond Critical Point Analysis:
Quantitative Relationships between NBO-based and
QTAIM-based Topological Descriptors of Chemical Bonding,"
J. Comp. Chem. 33, 2440-2449 (2012)
Natural Poly-Electron Population Analysis (NPEPA):
K. Kyriakidou, P. Karafiloglou, E. D. Glendening, and F. Weinhold,
"To Be or Not to Be: Demystifying the 2nd-Quantized Picture
of Complex Electronic Configuration Patterns in Chemistry
with Natural Poly-Electron Population Analysis,"
J. Comput. Chem. 40, 1509-1520 (2019).
E. D. Glendening and F. Weinhold,
"Efficient Evaluation of Poly-Electron Populations
in Natural Bond Orbital Analysis,"
Chem. Phys. Lett. 711, 23-26 (2018).
Comprehensive Reviews of NBO Methods
F. Weinhold, "Natural Bond Orbital Methods," in,
Encyclopedia of Computational Chemistry,
P. v.R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman,
H. F. Schaefer III, P. R. Schreiner (Eds.),
(John Wiley & Sons, Chichester, UK, 1998), Vol. 3, pp. 1792-1811.
E. D. Glendening, C. R. Landis, and F. Weinhold,
"Natural Bond Orbital Methods,"
WIREs Comput. Mol. Sci. 2, 1-42 (2012).
Other Review Articles
A. E. Reed, L. A. Curtiss, and F. Weinhold,
"Intermolecular Interactions from a Natural
Bond Orbital, Donor-Acceptor Viewpoint,"
Chem. Rev. 88, 899-926 (1988);
F. Weinhold and J. E. Carpenter,
"The Natural Bond Orbital Lewis Structure Concept for
Molecules, Radicals, and Radical Ions,"
in, R. Naaman and Z. Vager (eds.),
The Structure of Small Molecules and Ions
(Plenum, New York, 1988), pp. 227-236;
F. Weinhold,
"Natural Bond Orbital Analysis of Photochemical Excitation,
with Illustrative Applications to Vinoxy Radical,"
in, A. G. Kutateladze (ed.), Computational Methods in
Organic Photochemistry: Molecular and Supramolecular Photochemistry
(Taylor & Francis/CRC Press, Boca Raton FL, 2005), pp. 393-476.
Comprehensive Treatise on NBO Theory and Applications
F. Weinhold and C. R. Landis, Valency and Bonding: A Natural
Bond Orbital Donor-Acceptor Perspective (Cambridge University Press,
2005), 760pp.
Practical Handbook of NBO Methods
F. Weinhold and C. R. Landis, Discovering Chemistry with Natural
Bond Orbitals (Wiley-VCH, Hoboken NJ,
2012), 319pp.
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