Q-Chem 5.1 User’s Manual

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11 Molecular Properties and Analysis

11.1 Introduction
11.2 Wave Function Analysis
11.3 Interface to the NBO Package
11.4 Orbital Localization
11.5 Visualizing and Plotting Orbitals, Densities, and Other Volumetric Data
11.6 Spin and Charge Densities at the Nuclei
11.7 Atoms in Molecules
11.8 Distributed Multipole Analysis
11.9 Intracules
11.10 Harmonic Vibrational Analysis
11.11 Anharmonic Vibrational Frequencies
11.12 Linear-Scaling Computation of Electric Properties
11.13 NMR and Other Magnetic Properties
11.14 Finite-Field Calculation of (Hyper)Polarizabilities
11.15 General Response Theory
11.16 Electronic Couplings for Electron- and Energy Transfer
11.17 Population of Effectively Unpaired Electrons
11.18 Molecular Junctions