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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
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 arithmetics in coupled-cluster calculations
6.16
Simplified Coupled-Cluster Methods Based on a Perfect-Pairing Active Space
6.17
Geminal Models
6.18
Variational Two-Electron Reduced-Density-Matrix 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
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