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Q-Chem 5.2 User’s Manual
1
Introduction
2
Installation, Customization, and Execution
3
Q-Chem
Inputs
4
Self-Consistent Field Ground-State Methods
5
Density Functional Theory
6
Wave Function-Based Correlation Methods
7
Open-Shell and Excited-State Methods
8
Basis Sets
9
Effective Core Potentials
10
Exploring Potential Energy Surfaces: Critical Points and Molecular Dynamics
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
11.16.1
Eigenstate-Based Methods
11.16.2
Diabatic-State-Based Methods
11.17
Population of Effectively Unpaired Electrons
11.18
Molecular Junctions
12
Molecules in Complex Environments: Solvent Models, QM/MM and QM/EFP Features, Density Embedding
13
Fragment-Based Methods
A
Geometry Optimization with
Q-Chem
B
AOInts
C
Q-Chem
Quick Reference
References and Further Reading
11
Molecular Properties and Analysis
11.15.3
Examples Including
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Section
11.16.1
Eigenstate-Based Methods
11.16
Electronic Couplings for Electron- and Energy Transfer
11.16.1
Eigenstate-Based Methods
11.16.2
Diabatic-State-Based Methods