Materials Project Documentation
Return to materialsproject.org
  • Introduction
  • Frequently Asked Questions (FAQ)
    • Glossary of Terms
  • Changes and Updates
    • Database Versions
    • Website Changelog
  • Documentation Credit
  • Community
    • Getting Help
    • Getting Involved
      • Contributor Guide
      • Potential Collaborators
      • MP Community Software Ecosystem
    • Community Resources
    • Code of Conduct
  • Services
    • MPContribs
  • Methodology
    • Materials Methodology
      • Overview
      • Calculation Details
        • GGA/GGA+U Calculations
          • Parameters and Convergence
          • Hubbard U Values
          • Pseudo-potentials
        • r2SCAN Calculations
          • Parameters and Convergence
          • Pseudopotentials
      • Thermodynamic Stability
        • Energy Corrections
          • Anion and GGA/GGA+U Mixing
          • GGA/GGA+U/r2SCAN Mixing
        • Phase Diagrams (PDs)
        • Chemical Potential Diagrams (CPDs)
        • Finite Temperature Estimation
      • Electronic Structure
      • Phonon Dispersion
      • Diffraction Patterns
      • Aqueous Stability (Pourbaix)
      • Magnetic Properties
      • Elastic Constants
      • Piezoelectric Constants
      • Dielectric Constants
      • Equations of State (EOS)
      • X-ray Absorption Spectra (XAS)
      • Surface Energies
      • Grain Boundaries
      • Charge Density
      • Suggested Substrates
      • Related Materials
      • Optical absorption spectra
      • Alloys
    • Molecules Methodology
      • Overview
      • Calculation Details
      • Atomic Partial Charges
      • Atomic Partial Spins
      • Bonding
      • Metal Coordination and Binding
      • Natural Atomic and Molecular Orbitals
      • Redox and Electrochemical Properties
      • Molecular Thermodynamics
      • Vibrational Properties
      • Legacy Data
    • MOF Methodology
      • Calculation Parameters
        • DFT Parameters
        • Density Functionals
        • Pseudopotentials
        • DFT Workflow
  • Apps
    • Explore and Search Apps
      • Materials Explorer
        • Tutorial
      • Molecules Explorer
        • Tutorial
        • Legacy Data
      • Battery Explorer
        • Background
        • Tutorial
      • Synthesis Explorer
        • Background
        • Tutorial
      • Catalysis Explorer
        • Tutorial
      • MOF Explorer
        • Downloading the Data
        • Structure Details
          • QMOF IDs
          • Structure Sources
          • Finding MOFs by Common Name
          • Structural Fidelity
        • Property Definitions
          • SMILES, MOFid, and MOFkey
          • Pore Geometry
          • Topology
          • Electronic Structure
          • Population Analyses and Bond Orders
          • Symmetry
        • Version History
        • How to Cite
    • Analysis Apps
      • Phase Diagram
        • Background
        • Tutorials
        • FAQ
      • Pourbaix Diagram
        • Background
        • Tutorial
        • FAQ
      • Crystal Toolkit
        • Background
        • Tutorial
        • FAQ
      • Reaction Calculator
      • Interface Reactions
    • Characterization Apps
      • X-ray Absorption Spectra (XAS)
    • Explore Contributed Data
  • Downloading Data
    • How do I download the Materials Project database?
    • Using the API
      • Getting Started
      • Querying Data
      • Tips for Large Downloads
      • Examples
      • Advanced Usage
    • Differences between new and legacy API
    • Query and Download Contributed Data
    • AWS OpenData
  • Uploading Data
    • Contribute Data
  • Data Production
    • Data Workflows
    • Data Builders
Powered by GitBook
On this page

Was this helpful?

Edit on GitHub
Export as PDF
  1. Methodology
  2. Molecules Methodology

Natural Atomic and Molecular Orbitals

How MPcules collects data from natural bonding orbital (NBO) analysis

NBO[1,2] processes and analyzes the optimized wavefunction produced by a DFT calculation. First, the atom-centered (typically Gaussian) basis set is converted into a basis of natural atomic orbitals (e.g. s, p, d, and f). These natural atomic orbitals are then used to construct various hybrid orbitals, including natural hybrid orbitals, natural bond orbitals, and natural localized molecular orbitals. From these, NBO can report detailed information regarding atomic populations, lone pairs, bonds, and interactions between different orbitals.

Currently, MPcules reports NBO atomic populations (including the total number of electrons on an atom, the number of core, valence, and Rydberg electrons), lone pair and bond information (including the fraction of the hybrid orbital made up of different types of natural atomic orbitals, as well as its total occupancy), and the output of second-order perturbation theory analysis of donor-acceptor orbital interactions (including the perturbation energy, the energy difference between donor and acceptor, and the Fock matrix element for the interaction). Where appropriate, we also report orbital types, using NBO's internal code. For instance, bonding orbitals are labeled "BD", antibonding orbitals are "BD*", lone pairs are "LP", and Rydberg orbitals are "RY".

For open-shell molecules, NBO performs separate analyses on the ɑ and β electrons. Accordingly, orbital information in MPcules is structured differently for closed-shell and open-shell molecules.

References

  1. Glendening, E.D., Badenhoop, J.K., Reed, A.E., Carpenter, J.E., Bohmann, J.A., Morales, C.M., Karafiloglou, P., Landis, C.R., Weinhold, F., 2018. NBO 7.0. Theoretical Chemistry Institute, University of Wisconsin, Madison.

  2. Glendening, E.D., Landis, C.R. and Weinhold, F., 2012. Natural bond orbital methods. Wiley interdisciplinary reviews: computational molecular science, 2(1), pp.1-42.

PreviousMetal Coordination and BindingNextRedox and Electrochemical Properties

Last updated 1 year ago

Was this helpful?