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Q-Chem 5.3 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
4.3
Basic SCF Job Control
4.4
SCF Initial Guess
4.5
Converging SCF Calculations
4.6
Large Molecules and Linear Scaling Methods
4.6.1
Introduction
4.6.2
Continuous Fast Multipole Method (CFMM)
4.6.3
Linear Scaling Exchange (LinK) Matrix Evaluation
4.6.4
Incremental and Variable Thresh Fock Matrix Building
4.6.5
Fourier Transform Coulomb Method
4.6.6
Resolution of the Identity Fock Matrix Methods
4.6.7
PARI-K Fast Exchange Algorithm
4.6.8
CASE Approximation
4.6.9
occ-RI-K Exchange Algorithm
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 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
4
Self-Consistent Field Ground-State Methods
4.5.13
Internal Stability Analysis and Automated Correction for Energy Minima
4.6.1
Introduction
4.6
Large Molecules and Linear Scaling Methods
4.6.1
Introduction
4.6.2
Continuous Fast Multipole Method (CFMM)
4.6.3
Linear Scaling Exchange (LinK) Matrix Evaluation
4.6.4
Incremental and Variable Thresh Fock Matrix Building
4.6.5
Fourier Transform Coulomb Method
4.6.6
Resolution of the Identity Fock Matrix Methods
4.6.7
PARI-K Fast Exchange Algorithm
4.6.8
CASE Approximation
4.6.9
occ-RI-K Exchange Algorithm
