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Q-Chem 5.2 User’s Manual
1
Introduction
2
Installation, Customization, and Execution
2.1
Installation Requirements
2.2
Installing
Q-Chem
2.3
Q-Chem
Auxiliary files (
$QCAUX
)
2.4
Q-Chem
Run-time Environment Variables
2.5
User Account Adjustments
2.6
Further Customization:
.qchemrc
and
preferences
Files
2.7
Running
Q-Chem
2.8
Parallel
Q-Chem
Jobs
2.9
IQmol
Installation Requirements
2.10
Testing and Exploring
Q-Chem
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
Q-Chem 5.2 User’s Manual
1.4
Citing
Q-Chem
2.1
Installation Requirements
Chapter 2
Installation, Customization, and Execution
2.1
Installation Requirements
2.2
Installing
Q-Chem
2.3
Q-Chem
Auxiliary files (
$QCAUX
)
2.4
Q-Chem
Run-time Environment Variables
2.5
User Account Adjustments
2.6
Further Customization:
.qchemrc
and
preferences
Files
2.7
Running
Q-Chem
2.8
Parallel
Q-Chem
Jobs
2.9
IQmol
Installation Requirements
2.10
Testing and Exploring
Q-Chem