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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
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
A.1
Introduction
A.2
Theoretical Background
A.3
Eigenvector-Following (EF) Algorithm
A.4
Delocalized Internal Coordinates
A.5
Constrained Optimization
A.6
Delocalized Internal Coordinates
A.7
GDIIS
B
AOInts
C
Q-Chem
Quick Reference
D
Third-party Components
References and Further Reading
Q-Chem 5.3 User’s Manual
13.5
Construction of Effective Hamiltonians from EOM-CC wave-functions
A.1
Introduction
Appendix A
Geometry Optimization with
Q-Chem
A.1
Introduction
A.2
Theoretical Background
A.3
Eigenvector-Following (EF) Algorithm
A.4
Delocalized Internal Coordinates
A.5
Constrained Optimization
A.6
Delocalized Internal Coordinates
A.7
GDIIS
