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Q-Chem 5.2 User’s Manual
1
Introduction
1.1
About This Manual
1.2
Q-Chem
, Inc.
1.2.1
Contact Information and Customer Support
1.2.2
About the Company
1.2.3
Company Mission
1.3
Q-Chem
Features
1.4
Citing
Q-Chem
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
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
1
Introduction
1.1
About This Manual
1.2.1
Contact Information and Customer Support
1.2
Q-Chem
, Inc.
1.2.1
Contact Information and Customer Support
1.2.2
About the Company
1.2.3
Company Mission