• Publications
  • Influence
Natural population analysis
A method of ‘‘natural population analysis’’ has been developed to calculate atomic charges and orbital populations of molecular wave functions in general atomic orbital basis sets. The naturalExpand
Valency and Bonding: A Natural Bond Orbital Donor-Acceptor Perspective
This graduate-level text presents the first comprehensive overview of modern chemical valency and bonding theory, written by internationally recognized experts in the field. The authors build on theExpand
Natural hybrid orbitals
From the information contained in the (exact or approximate) first-order density matrix, we describe a method for extracting a unique set of atomic hybrids and bond orbitals for a given molecule,Expand
Metric geometry of equilibrium thermodynamics
It is shown that the principal empirical laws of equilibrium thermodynamics can be brought into correspondence with the mathematical axioms of an abstract metric space. This formal correspondenceExpand
Discovering Chemistry With Natural Bond Orbitals
Preface 1 Getting Started 1.1 Talking to your electronic structure system 1.2 Helpful tools 1.3 General $NBO keylist usage 1.4 Producing orbital imagery Problems and Exercises 2 Electrons in AtomsExpand
Natural bond orbital analysis of near‐Hartree–Fock water dimer
We have carried out a natural bond orbital analysis of hydrogen bonding in the water dimer for the near‐Hartree–Fock wave function of Popkie, Kistenmacher, and Clementi, extending previous studiesExpand
NBO 6.0: Natural bond orbital analysis program
TLDR
We describe principal features of the newly released version, NBO 6.0, of the natural bond orbital analysis program, that provides novel “link‐free” interactivity with host electronic structure systems, improved search algorithms and labeling conventions for a broader range of chemical species, and new analysis options that significantly extend the range ofchemical applications. Expand
Analysis of the geometry of the hydroxymethyl radical by the “different hybrids for different spins” natural bond orbital procedure
Abstract We have carried out ab initio UHF/6-31G* calculations on the hydroxymethyl radical, CH 2 OH, and have found the equilibrium structure to be nearly planar with barriers to internal rotationExpand
Natural Bond Orbital Methods
...
1
2
3
4
5
...