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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
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
13.1
Introduction
13.2
Specifying Fragments in the
$molecule
Section
13.3
FRAGMO Initial Guess for SCF Methods
13.4
Locally-Projected SCF Methods
13.5
The First-Generation ALMO-EDA and Charge-Transfer Analysis (CTA)
13.5.1
Energy Decomposition Analysis Based on Absolutely Localized Molecular Orbitals
13.5.2
Analysis of Charge-Transfer Based on Complementary Occupied/Virtual Pairs
13.6
Job Control for Locally-Projected SCF Methods
13.7
The Second-Generation ALMO-EDA Method
13.8
The MP2 ALMO-EDA Method
13.9
The Adiabatic ALMO-EDA Method
13.10
ALMO-EDA Involving Excited-State Molecules
13.11
The Explicit Polarization (XPol) Method
13.12
Symmetry-Adapted Perturbation Theory (SAPT)
13.13
The XPol+SAPT (XSAPT) Method
13.14
Energy Decomposition Analysis based on SAPT/cDFT
13.15
The Many-Body Expansion Method
13.16
Ab Initio
Frenkel Davydov Exciton Model (AIFDEM)
13.17
TDDFT for Molecular Interactions
13.18
The ALMO-CIS and ALMO-CIS+CT Methods
A
Geometry Optimization with
Q-Chem
B
AOInts
C
Q-Chem
Quick Reference
References and Further Reading
13
Fragment-Based Methods
13.4.3
Automated Evaluation of the Basis-Set Superposition Error
13.5.1
Energy Decomposition Analysis Based on Absolutely Localized Molecular Orbitals
13.5
The First-Generation ALMO-EDA and Charge-Transfer Analysis (CTA)
13.5.1
Energy Decomposition Analysis Based on Absolutely Localized Molecular Orbitals
13.5.2
Analysis of Charge-Transfer Based on Complementary Occupied/Virtual Pairs