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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
9.1
Equilibrium Geometries and Transition-State Structures
9.1.1
Overview
9.1.2
Job Control
9.1.3
Hessian-Free Characterization of Stationary Points
9.2
Improved Algorithms for Transition-Structure Optimization
9.3
Constrained Optimization
9.4
Application of External Forces
9.5
Potential Energy Scans
9.6
Intrinsic Reaction Coordinate
9.7
Nonadiabatic Couplings and Optimization of Minimum-Energy Crossing Points
9.8
Ab Initio
Molecular Dynamics
9.9
Ab Initio
Path Integrals
10
Molecular Properties and Analysis
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
9
Exploring Potential Energy Surfaces: Critical Points and Molecular Dynamics
9
Exploring Potential Energy Surfaces: Critical Points and Molecular Dynamics
9.1.1
Overview
9.1
Equilibrium Geometries and Transition-State Structures
9.1.1
Overview
9.1.2
Job Control
9.1.3
Hessian-Free Characterization of Stationary Points
