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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
5.1
Introduction
5.2
Kohn-Sham Density Functional Theory
5.3
Overview of Available Functionals
5.4
Basic DFT Job Control
5.5
DFT Numerical Quadrature
5.6
Range-Separated Hybrid Density Functionals
5.7
DFT Methods for van der Waals Interactions
5.8
Empirical Corrections for Basis Set Superposition Error
5.9
Double-Hybrid Density Functional Theory
5.10
Asymptotically Corrected Exchange-Correlation Potentials
5.11
Derivative Discontinuity Restoration
5.12
Thermally-Assisted-Occupation Density Functional Theory (TAO-DFT)
5.13
Methods Based on “Constrained” DFT
5.13.1
Theory
5.13.2
CDFT Job Control and Examples
5.13.3
Configuration Interaction with Constrained DFT (CDFT-CI)
5.13.4
CDFT-CI Job Control and Examples
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
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
5
Density Functional Theory
5.12
Thermally-Assisted-Occupation Density Functional Theory (TAO-DFT)
5.13.1
Theory
5.13
Methods Based on “Constrained” DFT
5.13.1
Theory
5.13.2
CDFT Job Control and Examples
5.13.3
Configuration Interaction with Constrained DFT (CDFT-CI)
5.13.4
CDFT-CI Job Control and Examples