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Q-Chem 5.3 User’s Manual
1
Introduction
2
Installation, Customization, and Execution
2.1
Installation Requirements
2.1.1
Execution Environment
2.1.2
Hardware Platforms and Operating Systems
2.1.3
Memory and Disk 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 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
C
Q-Chem
Quick Reference
D
Third-party Components
References and Further Reading
2
Installation, Customization, and Execution
2
Installation, Customization, and Execution
2.1.1
Execution Environment
2.1
Installation Requirements
2.1.1
Execution Environment
2.1.2
Hardware Platforms and Operating Systems
2.1.3
Memory and Disk Requirements
