10 Molecular Properties and Analysis

10.1 Introduction

(June 30, 2021)

Q-Chem has incorporated a number of molecular properties and wave function analysis tools:

  • Population analysis for ground and excited states

  • Multipole moments for ground and excited states

  • Extended excited-state analysis using reduced density matrices

  • Calculation of molecular intracules

  • Vibrational analysis (including isotopic substitution)

  • Interface to the Natural Bond Orbital (NBO) package

  • Molecular orbital symmetries

  • Orbital localization

  • Localized orbital bonding analysis

  • Data generation for one- or two-dimensional plots

  • Orbital visualization using the MolDen and MacMolPlt programs

  • Natural transition orbitals for excited states

  • NMR shielding tensors and chemical shifts

  • Molecular junctions

In addition, Chapter 12 describes energy decomposition analysis using the fragment-based absolutely-localized molecular orbital approach.