Q-Chem 4.4 User’s Manual
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10 Molecular Properties and Analysis
10.1 Introduction
10.2 Wave Function Analysis
10.3 Interface to the NBO Package
10.4 Orbital Localization
10.5 Visualizing and Plotting Orbitals and Densities
10.6 Electrostatic Potentials
10.7 Spin and Charge Densities at the Nuclei
10.8 Atoms in Molecules
10.9 Intracules
10.10 Vibrational Analysis
10.11 Anharmonic Vibrational Frequencies
10.12 NMR Shielding Tensors
10.13 Linear-Scaling NMR Chemical Shifts: GIAO-HF and GIAO-DFT
10.14 Indirect Nuclear Spin–Spin Coupling Constants
10.15 Linear–Scaling Computation of Electric Properties
10.16 Electronic Couplings for Electron Transfer and Energy Transfer
10.17 Calculating the Population of Effectively Unpaired Electrons with DFT
10.18 Quantum Transport Properties via the Landauer Approximation