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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
8.1
Introduction to Basis Sets
8.2
Built-In Basis Sets
8.3
Basis Set Symbolic Representation
8.4
User-Defined Basis Sets (
$basis
)
8.4.1
Introduction
8.4.2
Job Control
8.4.3
Format for User-Defined Basis Sets
8.5
Mixed Basis Sets
8.6
Dual Basis Sets
8.7
Complex Basis Sets
8.8
Auxiliary Basis Sets for RI (Density Fitting)
8.9
Ghost Atoms and Basis Set Superposition Error
8.10
Introduction to Effective Core Potentials (ECPs)
8.11
ECP Fitting
8.12
Built-In ECPs
8.13
User-Defined ECPs
8.14
ECPs and Electron Correlation
8.15
Forces and Vibrational Frequencies with ECPs
8.16
A Brief Guide to
Q-Chem
’s Built-In ECPs
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
C
Q-Chem
Quick Reference
D
Third-party Components
References and Further Reading
8
Basis Sets and Effective Core Potentials
8.3.1
Customization
8.4.1
Introduction
8.4
User-Defined Basis Sets (
$basis
)
8.4.1
Introduction
8.4.2
Job Control
8.4.3
Format for User-Defined Basis Sets
