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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
6.1
Introduction
6.2
Treatment and the Definition of Core Electrons
6.3
Møller-Plesset Perturbation Theory
6.4
Exact MP2 Methods
6.5
Local MP2 Methods
6.6
Auxiliary Basis (Resolution of the Identity) MP2 Methods
6.7
Attenuated MP2
6.8
Coupled-Cluster Methods
6.9
Non-Iterative Corrections to Coupled Cluster Energies
6.9.1
(T) Triples Corrections
6.9.2
(2) Triples and Quadruples Corrections
6.9.3
(dT) and (fT) corrections
6.9.4
Job Control Options
6.9.5
Examples
6.10
Coupled Cluster Active Space Methods
6.11
Frozen Natural Orbitals in CCD, CCSD, OD, QCCD, and QCISD Calculations
6.12
Non-Hartree-Fock Orbitals in Correlated Calculations
6.13
Analytic Gradients and Properties for Coupled-Cluster Methods
6.14
Memory Options and Parallelization of Coupled-Cluster Calculations
6.15
Using Single-Precision Arithmetic in Coupled-Cluster Calculations
6.16
Simplified Coupled-Cluster Methods Based on a Perfect-Pairing Active Space
6.17
Complete Active Space Methods
6.18
Adaptive Sampling Configuration Interaction Method
6.19
Variational Two-Electron Reduced-Density-Matrix 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
6
Wave Function-Based Correlation Methods
6.8.8
Examples
6.9.1
(T) Triples Corrections
6.9
Non-Iterative Corrections to Coupled Cluster Energies
6.9.1
(T) Triples Corrections
6.9.2
(2) Triples and Quadruples Corrections
6.9.3
(dT) and (fT) corrections
6.9.4
Job Control Options
6.9.5
Examples
