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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
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
12.1
Introduction
12.2
Specifying Fragments in the
$molecule
Section
12.3
FRAGMO Initial Guess for SCF Methods
12.4
Locally-Projected SCF Methods
12.5
The First-Generation ALMO-EDA and Charge-Transfer Analysis (CTA)
12.5.1
Energy Decomposition Analysis Based on Absolutely Localized Molecular Orbitals
12.5.2
Analysis of Charge-Transfer Based on Complementary Occupied/Virtual Pairs
12.6
Job Control for Locally-Projected SCF Methods
12.7
The Second-Generation ALMO-EDA Method
12.8
The MP2 ALMO-EDA Method
12.9
ALMO-EDA Method for Bonded Interactions
12.10
The Adiabatic ALMO-EDA Method and VFB Analysis
12.11
ALMO-EDA Involving Excited-State Molecules
12.12
The Explicit Polarization (XPol) Method
12.13
Symmetry-Adapted Perturbation Theory (SAPT)
12.14
The XPol+SAPT (XSAPT) Method
12.15
Energy Decomposition Analysis based on SAPT/cDFT
12.16
The Many-Body Expansion Method
12.17
Ab Initio
Frenkel Davydov Exciton Model (AIFDEM)
12.18
TDDFT for Molecular Interactions
12.19
The ALMO-CIS and ALMO-CIS+CT 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
12
Fragment-Based Methods
12.4.3
Automated Evaluation of the Basis-Set Superposition Error
12.5.1
Energy Decomposition Analysis Based on Absolutely Localized Molecular Orbitals
12.5
The First-Generation ALMO-EDA and Charge-Transfer Analysis (CTA)
12.5.1
Energy Decomposition Analysis Based on Absolutely Localized Molecular Orbitals
12.5.2
Analysis of Charge-Transfer Based on Complementary Occupied/Virtual Pairs
