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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
10.1
Equilibrium Geometries and Transition-State Structures
10.1.1
Overview
10.1.2
Job Control
10.1.3
Hessian-Free Characterization of Stationary Points
10.2
Improved Algorithms for Transition-Structure Optimization
10.3
Constrained Optimization
10.4
Potential Energy Scans
10.5
Intrinsic Reaction Coordinate
10.6
Nonadiabatic Couplings and Optimization of Minimum-Energy Crossing Points
10.7
Ab Initio
Molecular Dynamics
10.8
Ab Initio
Path Integrals
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
10
Exploring Potential Energy Surfaces: Critical Points and Molecular Dynamics
10
Exploring Potential Energy Surfaces: Critical Points and Molecular Dynamics
10.1.1
Overview
10.1
Equilibrium Geometries and Transition-State Structures
10.1.1
Overview
10.1.2
Job Control
10.1.3
Hessian-Free Characterization of Stationary Points