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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
B
AOInts
B.1
Introduction
B.2
Historical Perspective
B.3
AOInts
: Calculating ERIs with
Q-Chem
B.4
Shell-Pair Data
B.5
Shell-Quartets and Integral Classes
B.6
Fundamental ERI
B.7
Angular Momentum Problem
B.8
Contraction Problem
B.9
Quadratic Scaling
B.10
Algorithm Selection
B.11
More Efficient Hartree–Fock Gradient and Hessian Evaluations
B.12
User-Controllable Variables
C
Q-Chem
Quick Reference
D
Third-party Components
References and Further Reading
Q-Chem 5.3 User’s Manual
A.7
GDIIS
B.1
Introduction
Appendix B
AOInts
B.1
Introduction
B.2
Historical Perspective
B.3
AOInts
: Calculating ERIs with
Q-Chem
B.4
Shell-Pair Data
B.5
Shell-Quartets and Integral Classes
B.6
Fundamental ERI
B.7
Angular Momentum Problem
B.8
Contraction Problem
B.9
Quadratic Scaling
B.10
Algorithm Selection
B.11
More Efficient Hartree–Fock Gradient and Hessian Evaluations
B.12
User-Controllable Variables
