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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
8.1
Introduction
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
Auxiliary Basis Sets for RI (Density Fitting)
8.8
Ghost Atoms and Basis Set Superposition Error
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
8
Basis Sets
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