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Q-Chem 5.2 User’s Manual
1
Introduction
2
Installation, Customization, and Execution
3
Q-Chem
Inputs
3.1
IQmol
3.2
General Form
3.3
Molecular Coordinate Input (
$molecule
)
3.4
Job Specification: The
$rem
Input Section
3.5
Additional Input Sections
3.6
Multiple Jobs in a Single File:
Q-Chem
Batch Jobs
3.7
Q-Chem
Output File
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
Q-Chem 5.2 User’s Manual
2.10
Testing and Exploring
Q-Chem
3.1
IQmol
Chapter 3
Q-Chem
Inputs
3.1
IQmol
3.2
General Form
3.3
Molecular Coordinate Input (
$molecule
)
3.4
Job Specification: The
$rem
Input Section
3.5
Additional Input Sections
3.6
Multiple Jobs in a Single File:
Q-Chem
Batch Jobs
3.7
Q-Chem
Output File