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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
4.1
Overview
4.2
Theoretical Background
4.2.1
SCF and LCAO Approximations
4.2.2
Hartree-Fock Theory
4.3
Basic SCF Job Control
4.4
SCF Initial Guess
4.5
Converging SCF Calculations
4.6
Large Molecules and Linear Scaling Methods
4.7
Dual-Basis Self-Consistent Field Calculations
4.8
Hartree-Fock and Density-Functional Perturbative Corrections
4.9
Unconventional SCF Calculations
4.10
Ground State Method Summary
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
4
Self-Consistent Field Ground-State Methods
4.1
Overview
4.2.1
SCF and LCAO Approximations
4.2
Theoretical Background
4.2.1
SCF and LCAO Approximations
4.2.2
Hartree-Fock Theory