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Q-Chem 5.3 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 and Effective Core Potentials
9
Exploring Potential Energy Surfaces: Critical Points and Molecular Dynamics
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, Densities, and Other Volumetric Data
10.6
Spin and Charge Densities at the Nuclei
10.7
Atoms in Molecules
10.8
Distributed Multipole Analysis
10.9
Harmonic Vibrational Analysis
10.10
Anharmonic Vibrational Frequencies
10.11
Linear-Scaling Computation of Electric Properties
10.12
NMR and Other Magnetic Properties
10.13
Finite-Field Calculation of (Hyper)Polarizabilities
10.14
General Response Theory
10.15
Electronic Couplings for Electron- and Energy Transfer
10.15.1
Eigenstate-Based Methods
10.15.2
Diabatic-State-Based Methods
10.15.3
Fragment-Based Methods for Electronic Coupling
10.16
Population of Effectively Unpaired Electrons
11
Molecules in Complex Environments: Solvent Models, QM/MM and QM/EFP Features, Density Embedding
12
Fragment-Based Methods
13
Specialized Topics
A
Geometry Optimization with
Q-Chem
B
AOInts
C
Q-Chem
Quick Reference
D
Third-party Components
References and Further Reading
10
Molecular Properties and Analysis
10.14.3
Examples Including
$response
Section
10.15.1
Eigenstate-Based Methods
10.15
Electronic Couplings for Electron- and Energy Transfer
10.15.1
Eigenstate-Based Methods
10.15.2
Diabatic-State-Based Methods
10.15.3
Fragment-Based Methods for Electronic Coupling
