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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
6.10
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
6.18.1
Introduction
6.18.2
Theory
6.18.3
v2RDM Job Control
6.18.4
Examples
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
6.17
Geminal Models
6.18.1
Introduction
6.18
Variational Two-Electron Reduced-Density-Matrix Methods
6.18.1
Introduction
6.18.2
Theory
6.18.3
v2RDM Job Control
6.18.4
Examples